(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H16ClN3O3S2 — CID 52716115

IUPAC(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C19H16ClN3O3S2/c20-15-7-8-17(21-11-15)22-19(24)16-10-13-4-1-2-5-14(13)12-23(16)28(25,26)18-6-3-9-27-18/h1-9,11,16H,10,12H2,(H,21,22,24)/t16-/m0/s1
InChIKeyUJKQZONKLGVMTE-INIZCTEOSA-N
MW433.94 g/mol
LogP3.55
Rot. Bonds4

About (3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 52716115) has the molecular formula C19H16ClN3O3S2 and a molecular weight of 433.94 g/mol. Its IUPAC name is (3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID52716115
Molecular FormulaC19H16ClN3O3S2
Molecular Weight433.94 g/mol
Exact Mass433.03
IUPAC Name(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C19H16ClN3O3S2/c20-15-7-8-17(21-11-15)22-19(24)16-10-13-4-1-2-5-14(13)12-23(16)28(25,26)18-6-3-9-27-18/h1-9,11,16H,10,12H2,(H,21,22,24)/t16-/m0/s1
InChIKeyUJKQZONKLGVMTE-INIZCTEOSA-N
XLogP3.55
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-N-(2-chlorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41169947
N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112761371
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934929
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
(3S)-N-[3-(pyrazol-1-ylmethyl)phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55938579
(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2422857
2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
(3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55937552

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 52716115) is (3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1ccc(Cl)cn1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of (3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UJKQZONKLGVMTE-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClN3O3S2/c20-15-7-8-17(21-11-15)22-19(24)16-10-13-4-1-2-5-14(13)12-23(16)28(25,26)18-6-3-9-27-18/h1-9,11,16H,10,12H2,(H,21,22,24)/t16-/m0/s1.
What are the key properties of (3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 52716115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).