carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C14H16N2O4S — CID 91273292

IUPACcarbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESNC(=O)OC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2
InChIInChI=1S/C14H16N2O4S/c15-14(19)20-13(18)10-8-3-1-2-4-9(8)21-12(10)16-11(17)7-5-6-7/h7H,1-6H2,(H2,15,19)(H,16,17)
InChIKeyRDORHTLVHJGIIO-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.21
Rot. Bonds3

About carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 91273292) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID91273292
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namecarbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESNC(=O)OC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2
InChIInChI=1S/C14H16N2O4S/c15-14(19)20-13(18)10-8-3-1-2-4-9(8)21-12(10)16-11(17)7-5-6-7/h7H,1-6H2,(H2,15,19)(H,16,17)
InChIKeyRDORHTLVHJGIIO-UHFFFAOYSA-N
XLogP2.21
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(cyclobutanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1225659
ethyl 2-[(1-acetylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6465805
2-(cyclopropanecarbonylamino)-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475021
methyl 2-[[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 86998485
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
methyl 5-amino-2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146284326
ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132653020
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)cyclohexane-1-carboxamide
CID 61260760
ethyl 2-[[2-[[5-(cyclopropanecarbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23764796
2-(cyclopropanecarbonylamino)-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 59014280
trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 91273292) is carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is NC(=O)OC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2.
What is the InChIKey of carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is RDORHTLVHJGIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-14(19)20-13(18)10-8-3-1-2-4-9(8)21-12(10)16-11(17)7-5-6-7/h7H,1-6H2,(H2,15,19)(H,16,17).
What are the key properties of carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-(cyclopropanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 91273292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).