2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide

C13H10ClN3OS — CID 79613768

IUPAC2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide
SMILESN#Cc1csc(CNc2ccc(C(N)=O)c(Cl)c2)c1
InChIInChI=1S/C13H10ClN3OS/c14-12-4-9(1-2-11(12)13(16)18)17-6-10-3-8(5-15)7-19-10/h1-4,7,17H,6H2,(H2,16,18)
InChIKeyMOZJQTDBZLMZHS-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.98
Rot. Bonds4

About 2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide

2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide (PubChem CID 79613768) has the molecular formula C13H10ClN3OS and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide.

Molecular Properties

Compound Name2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide
PubChem CID79613768
Molecular FormulaC13H10ClN3OS
Molecular Weight291.76 g/mol
Exact Mass291.02
IUPAC Name2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide
SMILESN#Cc1csc(CNc2ccc(C(N)=O)c(Cl)c2)c1
InChIInChI=1S/C13H10ClN3OS/c14-12-4-9(1-2-11(12)13(16)18)17-6-10-3-8(5-15)7-19-10/h1-4,7,17H,6H2,(H2,16,18)
InChIKeyMOZJQTDBZLMZHS-UHFFFAOYSA-N
XLogP2.98
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 82864968
2-chloro-4-[(5-ethylthiophen-2-yl)methylamino]benzamide
CID 62346089
5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79605817
3-[(4-cyanothiophen-2-yl)methylamino]benzoic acid
CID 79614253
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
ethyl 4-[(4-cyanothiophen-2-yl)methylamino]benzoate
CID 79613906
5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile
CID 79606257
5-[(4-cyanothiophen-2-yl)methylamino]-2-methylbenzenesulfonamide
CID 79606563
5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
5-[(2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79614072
2-chloro-4-[(2-hydroxyphenyl)methylamino]benzamide
CID 43736451

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide?
The IUPAC name of 2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide (CID 79613768) is 2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide.
What is the SMILES notation for 2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide?
The canonical SMILES for 2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide is N#Cc1csc(CNc2ccc(C(N)=O)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide?
The InChIKey is MOZJQTDBZLMZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS/c14-12-4-9(1-2-11(12)13(16)18)17-6-10-3-8(5-15)7-19-10/h1-4,7,17H,6H2,(H2,16,18).
What are the key properties of 2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide?
2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide has a molecular weight of 291.76 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide is sourced from PubChem (CID 79613768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).