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

C21H19N3O6S2 — CID 55937552

IUPAC(3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C21H19N3O6S2/c1-30-19-9-8-16(24(26)27)12-17(19)22-21(25)18-11-14-5-2-3-6-15(14)13-23(18)32(28,29)20-7-4-10-31-20/h2-10,12,18H,11,13H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyNLMOUYOUEZLTBG-SFHVURJKSA-N
MW473.53 g/mol
LogP3.42
Rot. Bonds6

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

(3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55937552) has the molecular formula C21H19N3O6S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is (3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55937552
Molecular FormulaC21H19N3O6S2
Molecular Weight473.53 g/mol
Exact Mass473.07
IUPAC Name(3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C21H19N3O6S2/c1-30-19-9-8-16(24(26)27)12-17(19)22-21(25)18-11-14-5-2-3-6-15(14)13-23(18)32(28,29)20-7-4-10-31-20/h2-10,12,18H,11,13H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyNLMOUYOUEZLTBG-SFHVURJKSA-N
XLogP3.42
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41397946
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
(3S)-N-(2-chlorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41169947
N-(2-methoxy-4-nitrophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830547
N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4854384
(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2422857
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716115

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55937552) is (3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of (3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NLMOUYOUEZLTBG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N3O6S2/c1-30-19-9-8-16(24(26)27)12-17(19)22-21(25)18-11-14-5-2-3-6-15(14)13-23(18)32(28,29)20-7-4-10-31-20/h2-10,12,18H,11,13H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55937552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).