N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide

C31H26N4O4S3 — CID 138524924

IUPACN-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NS(=O)(=O)c3cnc(N)s3)c3c(OCCc4ccccc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C31H26N4O4S3/c1-18-12-13-24(39-15-14-20-8-4-3-5-9-20)27-22(30(36)35-42(37,38)26-17-33-31(32)41-26)16-23(34-28(18)27)29-19(2)21-10-6-7-11-25(21)40-29/h3-13,16-17H,14-15H2,1-2H3,(H2,32,33)(H,35,36)
InChIKeySKTPGYSVNGQTKN-UHFFFAOYSA-N
MW614.77 g/mol
LogP6.51
Rot. Bonds8

About N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide

N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide (PubChem CID 138524924) has the molecular formula C31H26N4O4S3 and a molecular weight of 614.77 g/mol. Its IUPAC name is N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide
PubChem CID138524924
Molecular FormulaC31H26N4O4S3
Molecular Weight614.77 g/mol
Exact Mass614.11
IUPAC NameN-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NS(=O)(=O)c3cnc(N)s3)c3c(OCCc4ccccc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C31H26N4O4S3/c1-18-12-13-24(39-15-14-20-8-4-3-5-9-20)27-22(30(36)35-42(37,38)26-17-33-31(32)41-26)16-23(34-28(18)27)29-19(2)21-10-6-7-11-25(21)40-29/h3-13,16-17H,14-15H2,1-2H3,(H2,32,33)(H,35,36)
InChIKeySKTPGYSVNGQTKN-UHFFFAOYSA-N
XLogP6.51
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.77
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide?
The IUPAC name of N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide (CID 138524924) is N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide.
What is the SMILES notation for N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide?
The canonical SMILES for N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide is Cc1c(-c2cc(C(=O)NS(=O)(=O)c3cnc(N)s3)c3c(OCCc4ccccc4)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide?
The InChIKey is SKTPGYSVNGQTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S3/c1-18-12-13-24(39-15-14-20-8-4-3-5-9-20)27-22(30(36)35-42(37,38)26-17-33-31(32)41-26)16-23(34-28(18)27)29-19(2)21-10-6-7-11-25(21)40-29/h3-13,16-17H,14-15H2,1-2H3,(H2,32,33)(H,35,36).
What are the key properties of N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide?
N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide has a molecular weight of 614.77 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide is sourced from PubChem (CID 138524924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).