3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C30H31ClF2N4O4S2 — CID 24815575

IUPAC3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(NS(C)(=O)=O)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C30H31ClF2N4O4S2/c1-34-20-6-8-21(9-7-20)37(30(38)29-27(31)26-22(32)10-11-23(33)28(26)42-29)16-19-14-17(4-12-24(19)41-2)18-5-13-25(35-15-18)36-43(3,39)40/h4-5,10-15,20-21,34H,6-9,16H2,1-3H3,(H,35,36)
InChIKeyOZDOYEZUEUBVOH-UHFFFAOYSA-N
MW649.19 g/mol
LogP6.45
Rot. Bonds9

About 3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24815575) has the molecular formula C30H31ClF2N4O4S2 and a molecular weight of 649.19 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24815575
Molecular FormulaC30H31ClF2N4O4S2
Molecular Weight649.19 g/mol
Exact Mass648.14
IUPAC Name3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(NS(C)(=O)=O)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C30H31ClF2N4O4S2/c1-34-20-6-8-21(9-7-20)37(30(38)29-27(31)26-22(32)10-11-23(33)28(26)42-29)16-19-14-17(4-12-24(19)41-2)18-5-13-25(35-15-18)36-43(3,39)40/h4-5,10-15,20-21,34H,6-9,16H2,1-3H3,(H,35,36)
InChIKeyOZDOYEZUEUBVOH-UHFFFAOYSA-N
XLogP6.45
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.19
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24815575) is 3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(NS(C)(=O)=O)nc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OZDOYEZUEUBVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N4O4S2/c1-34-20-6-8-21(9-7-20)37(30(38)29-27(31)26-22(32)10-11-23(33)28(26)42-29)16-19-14-17(4-12-24(19)41-2)18-5-13-25(35-15-18)36-43(3,39)40/h4-5,10-15,20-21,34H,6-9,16H2,1-3H3,(H,35,36).
What are the key properties of 3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 649.19 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,7-difluoro-N-[[5-[6-(methanesulfonamido)-3-pyridinyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24815575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).