N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide

C17H17BrN2O3S — CID 86878356

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(NC(=O)C3CC3)s2)cc1Br
InChIInChI=1S/C17H17BrN2O3S/c1-23-13-5-2-10(8-12(13)18)9-19-17(22)14-6-7-15(24-14)20-16(21)11-3-4-11/h2,5-8,11H,3-4,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyJPRBREMFUWYSHS-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.80
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide

N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide (PubChem CID 86878356) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
PubChem CID86878356
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(NC(=O)C3CC3)s2)cc1Br
InChIInChI=1S/C17H17BrN2O3S/c1-23-13-5-2-10(8-12(13)18)9-19-17(22)14-6-7-15(24-14)20-16(21)11-3-4-11/h2,5-8,11H,3-4,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyJPRBREMFUWYSHS-UHFFFAOYSA-N
XLogP3.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 86868025
5-(cyclopropanecarbonylamino)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]thiophene-2-carboxamide
CID 17492769
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 119767075
N-(5-acetamido-2-methoxyphenyl)-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 16595029
N-[(3-bromo-4-methoxyphenyl)methyl]propanamide
CID 110780657
5-(cyclopropanecarbonylamino)-N-[1-(2,5-dimethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 42889154
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
5-(cyclopropanecarbonylamino)-N-propan-2-ylthiophene-2-carboxamide
CID 18135400
5-(cyclopropanecarbonylamino)-N-(2-ethylbutyl)thiophene-2-carboxamide
CID 115612892
N-(3-bromo-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxamide
CID 115150743
5-(cyclopropanecarbonylamino)-N-[2-(3,5-dichlorophenyl)ethyl]thiophene-2-carboxamide
CID 86848335

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide (CID 86878356) is N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide is COc1ccc(CNC(=O)c2ccc(NC(=O)C3CC3)s2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide?
The InChIKey is JPRBREMFUWYSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-23-13-5-2-10(8-12(13)18)9-19-17(22)14-6-7-15(24-14)20-16(21)11-3-4-11/h2,5-8,11H,3-4,9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide?
N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide has a molecular weight of 409.31 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide is sourced from PubChem (CID 86878356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).