3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea

C94H84Cl6F4N14O12S4 — CID 157480650

IUPAC3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea
SMILESCOc1cc2ncc(Cl)c(Oc3ccc(CC(=S)N4CC(F)(F)C4)c(Cl)c3)c2cc1C(N)=O.COc1cc2ncc(Cl)c(Oc3ccc(CC(=S)N4CCCC4)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C(=O)N1CC(F)(F)C1.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C(=O)N1CCCC1
InChIInChI=1S/C25H25ClN4O3S.C24H21ClF2N4O3S.C23H21Cl2N3O3S.C22H17Cl2F2N3O3S/c1-32-23-14-21-17(13-18(23)24(31)30-10-2-3-11-30)22(8-9-27-21)33-16-6-7-20(19(26)12-16)29-25(34)28-15-4-5-15;1-33-21-10-19-15(9-16(21)22(32)31-11-24(26,27)12-31)20(6-7-28-19)34-14-4-5-18(17(25)8-14)30-23(35)29-13-2-3-13;1-30-20-11-19-15(10-16(20)23(26)29)22(18(25)12-27-19)31-14-5-4-13(17(24)9-14)8-21(32)28-6-2-3-7-28;1-31-18-7-17-13(6-14(18)21(27)30)20(16(24)8-28-17)32-12-3-2-11(15(23)5-12)4-19(33)29-9-22(25,26)10-29/h6-9,12-15H,2-5,10-11H2,1H3,(H2,28,29,34);4-10,13H,2-3,11-12H2,1H3,(H2,29,30,35);4-5,9-12H,2-3,6-8H2,1H3,(H2,26,29);2-3,5-8H,4,9-10H2,1H3,(H2,27,30)
InChIKeyBWCRBYNGIZWBCD-UHFFFAOYSA-N
MW2018.77 g/mol
LogP21.27
Rot. Bonds24

About 3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea

3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea (PubChem CID 157480650) has the molecular formula C94H84Cl6F4N14O12S4 and a molecular weight of 2018.77 g/mol. Its IUPAC name is 3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea
PubChem CID157480650
Molecular FormulaC94H84Cl6F4N14O12S4
Molecular Weight2018.77 g/mol
Exact Mass2014.33
IUPAC Name3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea
SMILESCOc1cc2ncc(Cl)c(Oc3ccc(CC(=S)N4CC(F)(F)C4)c(Cl)c3)c2cc1C(N)=O.COc1cc2ncc(Cl)c(Oc3ccc(CC(=S)N4CCCC4)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C(=O)N1CC(F)(F)C1.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C(=O)N1CCCC1
InChIInChI=1S/C25H25ClN4O3S.C24H21ClF2N4O3S.C23H21Cl2N3O3S.C22H17Cl2F2N3O3S/c1-32-23-14-21-17(13-18(23)24(31)30-10-2-3-11-30)22(8-9-27-21)33-16-6-7-20(19(26)12-16)29-25(34)28-15-4-5-15;1-33-21-10-19-15(9-16(21)22(32)31-11-24(26,27)12-31)20(6-7-28-19)34-14-4-5-18(17(25)8-14)30-23(35)29-13-2-3-13;1-30-20-11-19-15(10-16(20)23(26)29)22(18(25)12-27-19)31-14-5-4-13(17(24)9-14)8-21(32)28-6-2-3-7-28;1-31-18-7-17-13(6-14(18)21(27)30)20(16(24)8-28-17)32-12-3-2-11(15(23)5-12)4-19(33)29-9-22(25,26)10-29/h6-9,12-15H,2-5,10-11H2,1H3,(H2,28,29,34);4-10,13H,2-3,11-12H2,1H3,(H2,29,30,35);4-5,9-12H,2-3,6-8H2,1H3,(H2,26,29);2-3,5-8H,4,9-10H2,1H3,(H2,27,30)
InChIKeyBWCRBYNGIZWBCD-UHFFFAOYSA-N
XLogP21.27
TPSA306.80 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002018.77
LogP ≤ 521.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea?
The IUPAC name of 3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea (CID 157480650) is 3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea.
What is the SMILES notation for 3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea?
The canonical SMILES for 3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea is COc1cc2ncc(Cl)c(Oc3ccc(CC(=S)N4CC(F)(F)C4)c(Cl)c3)c2cc1C(N)=O.COc1cc2ncc(Cl)c(Oc3ccc(CC(=S)N4CCCC4)c(Cl)c3)c2cc1C(N)=O.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C(=O)N1CC(F)(F)C1.COc1cc2nccc(Oc3ccc(NC(=S)NC4CC4)c(Cl)c3)c2cc1C(=O)N1CCCC1.
What is the InChIKey of 3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea?
The InChIKey is BWCRBYNGIZWBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S.C24H21ClF2N4O3S.C23H21Cl2N3O3S.C22H17Cl2F2N3O3S/c1-32-23-14-21-17(13-18(23)24(31)30-10-2-3-11-30)22(8-9-27-21)33-16-6-7-20(19(26)12-16)29-25(34)28-15-4-5-15;1-33-21-10-19-15(9-16(21)22(32)31-11-24(26,27)12-31)20(6-7-28-19)34-14-4-5-18(17(25)8-14)30-23(35)29-13-2-3-13;1-30-20-11-19-15(10-16(20)23(26)29)22(18(25)12-27-19)31-14-5-4-13(17(24)9-14)8-21(32)28-6-2-3-7-28;1-31-18-7-17-13(6-14(18)21(27)30)20(16(24)8-28-17)32-12-3-2-11(15(23)5-12)4-19(33)29-9-22(25,26)10-29/h6-9,12-15H,2-5,10-11H2,1H3,(H2,28,29,34);4-10,13H,2-3,11-12H2,1H3,(H2,29,30,35);4-5,9-12H,2-3,6-8H2,1H3,(H2,26,29);2-3,5-8H,4,9-10H2,1H3,(H2,27,30).
What are the key properties of 3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea?
3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea has a molecular weight of 2018.77 g/mol, XLogP of 21.27, 24 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-chloro-4-[2-(3,3-difluoroazetidin-1-yl)-2-sulfanylideneethyl]phenoxy]-7-methoxyquinoline-6-carboxamide;3-chloro-4-[3-chloro-4-(2-pyrrolidin-1-yl-2-sulfanylideneethyl)phenoxy]-7-methoxyquinoline-6-carboxamide;1-[2-chloro-4-[6-(3,3-difluoroazetidine-1-carbonyl)-7-methoxyquinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea;1-[2-chloro-4-[7-methoxy-6-(pyrrolidine-1-carbonyl)quinolin-4-yl]oxyphenyl]-3-cyclopropylthiourea is sourced from PubChem (CID 157480650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).