methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H20N2O4S — CID 78824676

IUPACmethyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C23H20N2O4S/c1-29-23(28)19-13-16-5-2-3-6-17(16)14-25(19)22(27)15-8-10-18(11-9-15)24-21(26)20-7-4-12-30-20/h2-12,19H,13-14H2,1H3,(H,24,26)
InChIKeyVZJWZLGYGAYWJS-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.74
Rot. Bonds4

About methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 78824676) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID78824676
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Namemethyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C23H20N2O4S/c1-29-23(28)19-13-16-5-2-3-6-17(16)14-25(19)22(27)15-8-10-18(11-9-15)24-21(26)20-7-4-12-30-20/h2-12,19H,13-14H2,1H3,(H,24,26)
InChIKeyVZJWZLGYGAYWJS-UHFFFAOYSA-N
XLogP3.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70245446
lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide
CID 160590723
methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824654
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55399599
N-[4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]thiophene-2-carboxamide
CID 112989553
N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 42470301
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
methyl 2-(4-methyl-3-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17423002
methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17418672
methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78872591
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 78824676) is methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is VZJWZLGYGAYWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-29-23(28)19-13-16-5-2-3-6-17(16)14-25(19)22(27)15-8-10-18(11-9-15)24-21(26)20-7-4-12-30-20/h2-12,19H,13-14H2,1H3,(H,24,26).
What are the key properties of methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 78824676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).