4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide

C26H27ClFN3O4S — CID 158337221

IUPAC4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOCC1CCCN1CC(=S)Cc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)c(F)c1Cl
InChIInChI=1S/C26H27ClFN3O4S/c1-33-14-16-4-3-9-31(16)13-17(36)10-15-5-6-22(25(28)24(15)27)35-21-7-8-30-20-12-23(34-2)19(26(29)32)11-18(20)21/h5-8,11-12,16H,3-4,9-10,13-14H2,1-2H3,(H2,29,32)
InChIKeyBSSNDKFPHWUOPY-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.95
Rot. Bonds10

About 4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide

4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide (PubChem CID 158337221) has the molecular formula C26H27ClFN3O4S and a molecular weight of 532.04 g/mol. Its IUPAC name is 4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide
PubChem CID158337221
Molecular FormulaC26H27ClFN3O4S
Molecular Weight532.04 g/mol
Exact Mass531.14
IUPAC Name4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide
SMILESCOCC1CCCN1CC(=S)Cc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)c(F)c1Cl
InChIInChI=1S/C26H27ClFN3O4S/c1-33-14-16-4-3-9-31(16)13-17(36)10-15-5-6-22(25(28)24(15)27)35-21-7-8-30-20-12-23(34-2)19(26(29)32)11-18(20)21/h5-8,11-12,16H,3-4,9-10,13-14H2,1-2H3,(H2,29,32)
InChIKeyBSSNDKFPHWUOPY-UHFFFAOYSA-N
XLogP4.95
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lenvatinib
CID 9823820
4-[5-[(4-Chlorophenyl)carbamoyl]naphthalen-2-yl]oxy-7-methoxyquinoline-6-carboxamide
CID 24822268
1-N'-[4-(6-carbamoyl-7-methoxyquinolin-4-yl)oxy-2-chlorophenyl]-1-N-cyclopropylcyclopropane-1,1-dicarboxamide
CID 134334010
(4-((6-(Aminocarbonyl)-7-methoxy-4-quinolinyl)oxy)-2-chlorophenyl)carbamic acid phenyl ester
CID 22936529
4-[3-Chloro-4-(cyclopropylcarbamothioylamino)-2-fluorophenoxy]-7-methoxyquinoline-6-carboxamide
CID 134333772
4-(3-Acetamido-5-methoxyphenoxy)-7-methoxyquinoline-6-carboxamide
CID 166095714
4-(4-Amino-3-chlorophenoxy)-7-methoxy-6-quinolinecarboxamide
CID 22936472
4-[3-chloro-4-(cyclopropylcarbamoylamino)-2,6-difluorophenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide
CID 169630400
4-[3-chloro-4-(cyclopropylcarbamoylamino)-2,6-difluorophenoxy]-N-(2,2-difluoroethyl)-7-methoxyquinoline-6-carboxamide
CID 169630784
4-[3-chloro-4-(cyclopropylcarbamoylamino)-2,6-difluorophenoxy]-7-methoxy-N-(2,2,2-trifluoroethyl)quinoline-6-carboxamide
CID 169630786
4-[3-Chloro-4-(cyclopropylcarbamoylamino)-2,6-difluorophenoxy]-7-(2-cyanoethoxy)quinoline-6-carboxamide
CID 169630791
4-[3-chloro-4-(cyclopropylcarbamoylamino)-2,6-difluorophenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide
CID 169630799

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide (CID 158337221) is 4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide is COCC1CCCN1CC(=S)Cc1ccc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)c(F)c1Cl.
What is the InChIKey of 4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide?
The InChIKey is BSSNDKFPHWUOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O4S/c1-33-14-16-4-3-9-31(16)13-17(36)10-15-5-6-22(25(28)24(15)27)35-21-7-8-30-20-12-23(34-2)19(26(29)32)11-18(20)21/h5-8,11-12,16H,3-4,9-10,13-14H2,1-2H3,(H2,29,32).
What are the key properties of 4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide has a molecular weight of 532.04 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-fluoro-4-[3-[2-(methoxymethyl)pyrrolidin-1-yl]-2-sulfanylidenepropyl]phenoxy]-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 158337221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).