5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide

C13H10BrN3OS — CID 82707727

IUPAC5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide
SMILESN#Cc1cc(Br)ccc1NCc1cc(C(N)=O)cs1
InChIInChI=1S/C13H10BrN3OS/c14-10-1-2-12(8(3-10)5-15)17-6-11-4-9(7-19-11)13(16)18/h1-4,7,17H,6H2,(H2,16,18)
InChIKeyBBCPIEBUJAROQD-UHFFFAOYSA-N
MW336.21 g/mol
LogP3.09
Rot. Bonds4

About 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide

5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide (PubChem CID 82707727) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide
PubChem CID82707727
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC Name5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide
SMILESN#Cc1cc(Br)ccc1NCc1cc(C(N)=O)cs1
InChIInChI=1S/C13H10BrN3OS/c14-10-1-2-12(8(3-10)5-15)17-6-11-4-9(7-19-11)13(16)18/h1-4,7,17H,6H2,(H2,16,18)
InChIKeyBBCPIEBUJAROQD-UHFFFAOYSA-N
XLogP3.09
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 82702976
4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide
CID 114480636
5-[(5-cyano-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79613618
2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
3-(4-bromo-2-cyanoanilino)-2-hydroxypropanamide
CID 106170818
4-[(4-carbamoylthiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 79614700
5-[(3-bromo-4-nitroanilino)methyl]thiophene-3-carboxamide
CID 82865173
5-[(2-cyano-6-methoxyanilino)methyl]thiophene-3-carboxamide
CID 107466870
(4-bromo-2-cyanophenyl)urea
CID 82708837
5-[(5-chloro-2-fluoroanilino)methyl]thiophene-3-carboxamide
CID 79614589
5-[[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]thiophene-3-carboxamide
CID 79611980
5-[(2,3-dichloroanilino)methyl]thiophene-3-carboxamide
CID 79614071

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide (CID 82707727) is 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide is N#Cc1cc(Br)ccc1NCc1cc(C(N)=O)cs1.
What is the InChIKey of 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide?
The InChIKey is BBCPIEBUJAROQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c14-10-1-2-12(8(3-10)5-15)17-6-11-4-9(7-19-11)13(16)18/h1-4,7,17H,6H2,(H2,16,18).
What are the key properties of 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide?
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide has a molecular weight of 336.21 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 82707727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).