2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C18H18N2O4S — CID 28859200

IUPAC2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC(=O)Nc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1
InChIInChI=1S/C18H18N2O4S/c1-10(21)19-12-6-4-5-11(9-12)16(22)20-17-15(18(23)24)13-7-2-3-8-14(13)25-17/h4-6,9H,2-3,7-8H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyRSUQADQLGPWPRF-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.54
Rot. Bonds4

About 2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 28859200) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID28859200
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC(=O)Nc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1
InChIInChI=1S/C18H18N2O4S/c1-10(21)19-12-6-4-5-11(9-12)16(22)20-17-15(18(23)24)13-7-2-3-8-14(13)25-17/h4-6,9H,2-3,7-8H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyRSUQADQLGPWPRF-UHFFFAOYSA-N
XLogP3.54
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[(3,4-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859093
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2094892
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077
2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 28860435
2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4293692
2-(phenylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860251
2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845
2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1325782
2-(pyrimidine-5-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 102921381

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 28859200) is 2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC(=O)Nc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1.
What is the InChIKey of 2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is RSUQADQLGPWPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-10(21)19-12-6-4-5-11(9-12)16(22)20-17-15(18(23)24)13-7-2-3-8-14(13)25-17/h4-6,9H,2-3,7-8H2,1H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 358.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 28859200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).