2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid

C17H18N2O3S — CID 28860435

IUPAC2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1sc2c(c1C(=O)O)CCCCC2
InChIInChI=1S/C17H18N2O3S/c20-16(21)14-12-9-5-2-6-10-13(12)23-15(14)19-17(22)18-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,20,21)(H2,18,19,22)
InChIKeyMTDJJYWYOCZNTM-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.36
Rot. Bonds3

About 2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid

2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid (PubChem CID 28860435) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
PubChem CID28860435
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
SMILESO=C(Nc1ccccc1)Nc1sc2c(c1C(=O)O)CCCCC2
InChIInChI=1S/C17H18N2O3S/c20-16(21)14-12-9-5-2-6-10-13(12)23-15(14)19-17(22)18-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,20,21)(H2,18,19,22)
InChIKeyMTDJJYWYOCZNTM-UHFFFAOYSA-N
XLogP4.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(phenylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860251
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2063873
2-[(2-anilino-2-sulfanylideneacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4094523
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852
2-(cyclohexylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 28860432
2-[(4-bromophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69453067
2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859200
2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1369520
(1S,6R)-6-[[3-(phenylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528524
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859104

Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid (CID 28860435) is 2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid is O=C(Nc1ccccc1)Nc1sc2c(c1C(=O)O)CCCCC2.
What is the InChIKey of 2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
The InChIKey is MTDJJYWYOCZNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-16(21)14-12-9-5-2-6-10-13(12)23-15(14)19-17(22)18-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,20,21)(H2,18,19,22).
What are the key properties of 2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid?
2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 28860435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).