2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid

C20H22N2O5S — CID 17377394

IUPAC2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
SMILESCc1cccc(NC(=O)c2c(NC(=O)COCC(=O)O)sc3c2CCCC3)c1
InChIInChI=1S/C20H22N2O5S/c1-12-5-4-6-13(9-12)21-19(26)18-14-7-2-3-8-15(14)28-20(18)22-16(23)10-27-11-17(24)25/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,21,26)(H,22,23)(H,24,25)
InChIKeyWFQHOYBLQRDEQE-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.23
Rot. Bonds7

About 2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 17377394) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
PubChem CID17377394
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
SMILESCc1cccc(NC(=O)c2c(NC(=O)COCC(=O)O)sc3c2CCCC3)c1
InChIInChI=1S/C20H22N2O5S/c1-12-5-4-6-13(9-12)21-19(26)18-14-7-2-3-8-15(14)28-20(18)22-16(23)10-27-11-17(24)25/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,21,26)(H,22,23)(H,24,25)
InChIKeyWFQHOYBLQRDEQE-UHFFFAOYSA-N
XLogP3.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-methyl-5-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 27526555
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3991433
N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3824895
(1S,6R)-6-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528429
2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 17377101
(1R,2S,3S,4S)-3-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51705757
N-(3-methylphenyl)-2-[(2-morpholin-4-ylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4209085
5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377002
methyl 2-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18911386
2-[(3-methylphenyl)carbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3962171
5-[[3-[(4-methylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377368
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid (CID 17377394) is 2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid is Cc1cccc(NC(=O)c2c(NC(=O)COCC(=O)O)sc3c2CCCC3)c1.
What is the InChIKey of 2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is WFQHOYBLQRDEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-12-5-4-6-13(9-12)21-19(26)18-14-7-2-3-8-15(14)28-20(18)22-16(23)10-27-11-17(24)25/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,21,26)(H,22,23)(H,24,25).
What are the key properties of 2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid?
2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 402.47 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 17377394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).