(3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid

C19H14N2O3S2 — CID 134852131

IUPAC(3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2C(=O)N(/N=C/c2cccs2)[C@H]1c1cccs1
InChIInChI=1S/C19H14N2O3S2/c22-18-14-7-2-1-6-13(14)16(19(23)24)17(15-8-4-10-26-15)21(18)20-11-12-5-3-9-25-12/h1-11,16-17H,(H,23,24)/b20-11+/t16-,17-/m0/s1
InChIKeyHYSMLLVNGGYTHO-FNPLVTCOSA-N
MW382.47 g/mol
LogP4.21
Rot. Bonds4

About (3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 134852131) has the molecular formula C19H14N2O3S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is (3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID134852131
Molecular FormulaC19H14N2O3S2
Molecular Weight382.47 g/mol
Exact Mass382.04
IUPAC Name(3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@H]1c2ccccc2C(=O)N(/N=C/c2cccs2)[C@H]1c1cccs1
InChIInChI=1S/C19H14N2O3S2/c22-18-14-7-2-1-6-13(14)16(19(23)24)17(15-8-4-10-26-15)21(18)20-11-12-5-3-9-25-12/h1-11,16-17H,(H,23,24)/b20-11+/t16-,17-/m0/s1
InChIKeyHYSMLLVNGGYTHO-FNPLVTCOSA-N
XLogP4.21
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 3566554
2-(furan-2-ylmethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 20927220
(3R,4S)-2-(2-methylpropyl)-1-oxo-N-phenyl-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938404
(4S,5S)-3-cyclopropyl-2-oxo-4-thiophen-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
CID 135036498
N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549259
(3R,4S)-N,2-bis(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938570
N-cycloheptyl-2-methyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 3502744
(13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid
CID 51659728
(3R,4R)-N-methoxy-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938622
(3S,4R)-2-(2-methylpropyl)-1-oxo-N-(2-phenylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701135
2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549068
2-methyl-N-(3-methylbutyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 15992262

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid (CID 134852131) is (3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@H]1c2ccccc2C(=O)N(/N=C/c2cccs2)[C@H]1c1cccs1.
What is the InChIKey of (3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is HYSMLLVNGGYTHO-FNPLVTCOSA-N. The full InChI is InChI=1S/C19H14N2O3S2/c22-18-14-7-2-1-6-13(14)16(19(23)24)17(15-8-4-10-26-15)21(18)20-11-12-5-3-9-25-12/h1-11,16-17H,(H,23,24)/b20-11+/t16-,17-/m0/s1.
What are the key properties of (3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 382.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-oxo-3-thiophen-2-yl-2-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 134852131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).