2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C15H14NO3S2- — CID 4740471

IUPAC2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESO=C(Nc1sc2c(c1C(=O)[O-])CCCCC2)c1cccs1
InChIInChI=1S/C15H15NO3S2/c17-13(11-7-4-8-20-11)16-14-12(15(18)19)9-5-2-1-3-6-10(9)21-14/h4,7-8H,1-3,5-6H2,(H,16,17)(H,18,19)/p-1
InChIKeyNHXIDGJIXAXEPL-UHFFFAOYSA-M
MW320.41 g/mol
LogP2.69
Rot. Bonds3

About 2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4740471) has the molecular formula C15H14NO3S2- and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Name2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID4740471
Molecular FormulaC15H14NO3S2-
Molecular Weight320.41 g/mol
Exact Mass320.04
IUPAC Name2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESO=C(Nc1sc2c(c1C(=O)[O-])CCCCC2)c1cccs1
InChIInChI=1S/C15H15NO3S2/c17-13(11-7-4-8-20-11)16-14-12(15(18)19)9-5-2-1-3-6-10(9)21-14/h4,7-8H,1-3,5-6H2,(H,16,17)(H,18,19)/p-1
InChIKeyNHXIDGJIXAXEPL-UHFFFAOYSA-M
XLogP2.69
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3375238
N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1202853
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4293692
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55697892
2-[(5-bromothiophene-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4061766
2-[(2-thiophen-2-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859104
2-[(2-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4293700
2-(2-methylpropylsulfonyl)-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 112830740
N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55380644
5-cyano-6-methyl-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-2-carboxamide
CID 55608040

Frequently Asked Questions

What is the IUPAC name of 2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of 2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4740471) is 2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for 2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for 2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is O=C(Nc1sc2c(c1C(=O)[O-])CCCCC2)c1cccs1.
What is the InChIKey of 2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is NHXIDGJIXAXEPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15NO3S2/c17-13(11-7-4-8-20-11)16-14-12(15(18)19)9-5-2-1-3-6-10(9)21-14/h4,7-8H,1-3,5-6H2,(H,16,17)(H,18,19)/p-1.
What are the key properties of 2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophene-2-carbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4740471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).