2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid

C23H23N3O5S — CID 68731096

IUPAC2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid
SMILESCOc1cccc(C2c3cc(C(=O)Nc4ccccc4N)sc3CCN2C(=O)O)c1OC
InChIInChI=1S/C23H23N3O5S/c1-30-17-9-5-6-13(21(17)31-2)20-14-12-19(32-18(14)10-11-26(20)23(28)29)22(27)25-16-8-4-3-7-15(16)24/h3-9,12,20H,10-11,24H2,1-2H3,(H,25,27)(H,28,29)
InChIKeySLEDPBAEPHVUAO-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.23
Rot. Bonds5

About 2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid

2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid (PubChem CID 68731096) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid
PubChem CID68731096
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid
SMILESCOc1cccc(C2c3cc(C(=O)Nc4ccccc4N)sc3CCN2C(=O)O)c1OC
InChIInChI=1S/C23H23N3O5S/c1-30-17-9-5-6-13(21(17)31-2)20-14-12-19(32-18(14)10-11-26(20)23(28)29)22(27)25-16-8-4-3-7-15(16)24/h3-9,12,20H,10-11,24H2,1-2H3,(H,25,27)(H,28,29)
InChIKeySLEDPBAEPHVUAO-UHFFFAOYSA-N
XLogP4.23
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(2-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 31509000
N-[2-(azepan-1-yl)phenyl]-2,3-dimethoxybenzamide
CID 55548838
N-(2-methoxyphenyl)-5-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 53171000
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
4-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879028
N-(2-aminophenyl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79976427
N-(2-aminophenyl)-3-methoxythiophene-2-carboxamide
CID 81116979
(2S)-2-(2,3-dimethoxyphenyl)-N-(2-ethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 7236871
2-amino-3-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 175212850
N-(4-amino-2,5-dimethoxyphenyl)benzamide;ethane;molecular hydrogen
CID 142075017
N-(4-benzamido-2,5-dimethoxyphenyl)-4-ethyl-5-propylthiophene-2-carboxamide
CID 42088350
2-amino-N-(2-methoxyphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 17380384

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid?
The IUPAC name of 2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid (CID 68731096) is 2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid is COc1cccc(C2c3cc(C(=O)Nc4ccccc4N)sc3CCN2C(=O)O)c1OC.
What is the InChIKey of 2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid?
The InChIKey is SLEDPBAEPHVUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-30-17-9-5-6-13(21(17)31-2)20-14-12-19(32-18(14)10-11-26(20)23(28)29)22(27)25-16-8-4-3-7-15(16)24/h3-9,12,20H,10-11,24H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid?
2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid has a molecular weight of 453.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)carbamoyl]-4-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 68731096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).