(3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C22H19ClN2O3S — CID 92654505

IUPAC(3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cccs1
InChIInChI=1S/C22H19ClN2O3S/c1-25-20(18-8-5-11-29-18)19(14-6-3-4-7-15(14)22(25)27)21(26)24-16-12-13(23)9-10-17(16)28-2/h3-12,19-20H,1-2H3,(H,24,26)/t19-,20-/m0/s1
InChIKeyVNCJJNANIPHQDN-PMACEKPBSA-N
MW426.93 g/mol
LogP4.96
Rot. Bonds4

About (3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92654505) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is (3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92654505
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name(3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cccs1
InChIInChI=1S/C22H19ClN2O3S/c1-25-20(18-8-5-11-29-18)19(14-6-3-4-7-15(14)22(25)27)21(26)24-16-12-13(23)9-10-17(16)28-2/h3-12,19-20H,1-2H3,(H,24,26)/t19-,20-/m0/s1
InChIKeyVNCJJNANIPHQDN-PMACEKPBSA-N
XLogP4.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422485
N-(4-chloro-2-methoxy-5-methylphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15993840
(3R,4R)-N-[2-(4-chlorophenyl)ethyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92653053
(3S,4R)-N-(4-fluorophenyl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654105
N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 3502744
(3R,4R)-N-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98224618
2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15992262
(3R,4R)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51971843
N-(3,3-diethoxypropyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46503329
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethoxy-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22422329
2-(2-methoxyethyl)-N-(3-methylphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide;2-(2-methoxyethyl)-1-oxo-N-(2-phenylphenyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 87373459
methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 97265764

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92654505) is (3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(Cl)cc1NC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cccs1.
What is the InChIKey of (3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VNCJJNANIPHQDN-PMACEKPBSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-25-20(18-8-5-11-29-18)19(14-6-3-4-7-15(14)22(25)27)21(26)24-16-12-13(23)9-10-17(16)28-2/h3-12,19-20H,1-2H3,(H,24,26)/t19-,20-/m0/s1.
What are the key properties of (3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(5-chloro-2-methoxyphenyl)-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92654505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).