N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide

C33H28N4O4S2 — CID 138524815

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NS(=O)(=O)c3cccc(N)n3)c3c(OCCc4ccccc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C33H28N4O4S2/c1-20-15-16-26(41-18-17-22-9-4-3-5-10-22)30-24(33(38)37-43(39,40)29-14-8-13-28(34)36-29)19-25(35-31(20)30)32-21(2)23-11-6-7-12-27(23)42-32/h3-16,19H,17-18H2,1-2H3,(H2,34,36)(H,37,38)
InChIKeyLSPLNNCPPXQPBM-UHFFFAOYSA-N
MW608.75 g/mol
LogP6.45
Rot. Bonds8

About N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide (PubChem CID 138524815) has the molecular formula C33H28N4O4S2 and a molecular weight of 608.75 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide
PubChem CID138524815
Molecular FormulaC33H28N4O4S2
Molecular Weight608.75 g/mol
Exact Mass608.16
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide
SMILESCc1c(-c2cc(C(=O)NS(=O)(=O)c3cccc(N)n3)c3c(OCCc4ccccc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C33H28N4O4S2/c1-20-15-16-26(41-18-17-22-9-4-3-5-10-22)30-24(33(38)37-43(39,40)29-14-8-13-28(34)36-29)19-25(35-31(20)30)32-21(2)23-11-6-7-12-27(23)42-32/h3-16,19H,17-18H2,1-2H3,(H2,34,36)(H,37,38)
InChIKeyLSPLNNCPPXQPBM-UHFFFAOYSA-N
XLogP6.45
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide (CID 138524815) is N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide is Cc1c(-c2cc(C(=O)NS(=O)(=O)c3cccc(N)n3)c3c(OCCc4ccccc4)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide?
The InChIKey is LSPLNNCPPXQPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O4S2/c1-20-15-16-26(41-18-17-22-9-4-3-5-10-22)30-24(33(38)37-43(39,40)29-14-8-13-28(34)36-29)19-25(35-31(20)30)32-21(2)23-11-6-7-12-27(23)42-32/h3-16,19H,17-18H2,1-2H3,(H2,34,36)(H,37,38).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide has a molecular weight of 608.75 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide is sourced from PubChem (CID 138524815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).