(3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate

C15H12BrNO3S — CID 86915162

IUPAC(3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
SMILESO=C(Oc1cccc(Br)c1)c1ccc(NC(=O)C2CC2)s1
InChIInChI=1S/C15H12BrNO3S/c16-10-2-1-3-11(8-10)20-15(19)12-6-7-13(21-12)17-14(18)9-4-5-9/h1-3,6-9H,4-5H2,(H,17,18)
InChIKeyKKERUMARAVESKZ-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.08
Rot. Bonds4

About (3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate

(3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate (PubChem CID 86915162) has the molecular formula C15H12BrNO3S and a molecular weight of 366.24 g/mol. Its IUPAC name is (3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
PubChem CID86915162
Molecular FormulaC15H12BrNO3S
Molecular Weight366.24 g/mol
Exact Mass364.97
IUPAC Name(3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
SMILESO=C(Oc1cccc(Br)c1)c1ccc(NC(=O)C2CC2)s1
InChIInChI=1S/C15H12BrNO3S/c16-10-2-1-3-11(8-10)20-15(19)12-6-7-13(21-12)17-14(18)9-4-5-9/h1-3,6-9H,4-5H2,(H,17,18)
InChIKeyKKERUMARAVESKZ-UHFFFAOYSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
CID 16582580
N-[4-[2-(3-bromophenoxy)ethoxy]phenyl]cyclopropanecarboxamide
CID 60522384
5-(cyclopropanecarbonylamino)-N-propan-2-ylthiophene-2-carboxamide
CID 18135400
5-[[2-(3-bromophenoxy)acetyl]amino]thiophene-2-carboxylic acid
CID 43474292
N-[5-(piperidine-1-carbonyl)thiophen-2-yl]cyclopropanecarboxamide
CID 18135424
5-(cyclopropanecarbonylamino)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]thiophene-2-carboxamide
CID 17492769
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
CID 24671197
2-(4-fluorophenyl)ethyl 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate
CID 86937892
2-[[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]-methylamino]acetic acid
CID 43356222
methyl 2-[[5-(cyclopropanecarbonylamino)thiophene-2-carbonyl]amino]propanoate
CID 60712496
N-(5-bromothiophen-2-yl)-4-(methylamino)cyclohexane-1-carboxamide
CID 115150612
N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 86878356

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate?
The IUPAC name of (3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate (CID 86915162) is (3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for (3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate?
The canonical SMILES for (3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate is O=C(Oc1cccc(Br)c1)c1ccc(NC(=O)C2CC2)s1.
What is the InChIKey of (3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate?
The InChIKey is KKERUMARAVESKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3S/c16-10-2-1-3-11(8-10)20-15(19)12-6-7-13(21-12)17-14(18)9-4-5-9/h1-3,6-9H,4-5H2,(H,17,18).
What are the key properties of (3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate?
(3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate has a molecular weight of 366.24 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 5-(cyclopropanecarbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 86915162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).