(4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate

C17H15NO5S — CID 16582580

IUPAC(4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(NC(=O)C3CC3)s2)cc1
InChIInChI=1S/C17H15NO5S/c1-22-16(20)11-4-6-12(7-5-11)23-17(21)13-8-9-14(24-13)18-15(19)10-2-3-10/h4-10H,2-3H2,1H3,(H,18,19)
InChIKeyXOHLIUBOKZRYRF-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.10
Rot. Bonds5

About (4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate

(4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate (PubChem CID 16582580) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
PubChem CID16582580
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name(4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(NC(=O)C3CC3)s2)cc1
InChIInChI=1S/C17H15NO5S/c1-22-16(20)11-4-6-12(7-5-11)23-17(21)13-8-9-14(24-13)18-15(19)10-2-3-10/h4-10H,2-3H2,1H3,(H,18,19)
InChIKeyXOHLIUBOKZRYRF-UHFFFAOYSA-N
XLogP3.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
CID 86915162
5-(cyclopropanecarbonylamino)-N-propan-2-ylthiophene-2-carboxamide
CID 18135400
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
CID 24671197
methyl 2-[[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]propanoate
CID 60712496
methyl 2-[[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 86998485
methyl 4-[[4-[(4-methylphenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109150498
methyl 5-[[4-(cyclopropanecarbonylamino)phenyl]carbamoyl]thiophene-2-carboxylate
CID 38753329
methyl 5-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 35748488
methyl 5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 24509343
5-(cyclopropanecarbonylamino)-N-(2-ethylbutyl)thiophene-2-carboxamide
CID 115612892
5-(cyclopropanecarbonylamino)-N-[1-(2,5-dimethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 42889154
N-[5-(piperidine-1-carbonyl)thiophen-2-yl]cyclopropanecarboxamide
CID 18135424

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate (CID 16582580) is (4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate is COC(=O)c1ccc(OC(=O)c2ccc(NC(=O)C3CC3)s2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate?
The InChIKey is XOHLIUBOKZRYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-22-16(20)11-4-6-12(7-5-11)23-17(21)13-8-9-14(24-13)18-15(19)10-2-3-10/h4-10H,2-3H2,1H3,(H,18,19).
What are the key properties of (4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate?
(4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 16582580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).