5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile

C14H11F2N3OS — CID 103417622

IUPAC5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile
SMILESCC(=O)c1sc(NCc2cc(F)ccc2F)c(C#N)c1N
InChIInChI=1S/C14H11F2N3OS/c1-7(20)13-12(18)10(5-17)14(21-13)19-6-8-4-9(15)2-3-11(8)16/h2-4,19H,6,18H2,1H3
InChIKeyXXIFMPFNYZOOMQ-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.29
Rot. Bonds4

About 5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile

5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile (PubChem CID 103417622) has the molecular formula C14H11F2N3OS and a molecular weight of 307.32 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile
PubChem CID103417622
Molecular FormulaC14H11F2N3OS
Molecular Weight307.32 g/mol
Exact Mass307.06
IUPAC Name5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile
SMILESCC(=O)c1sc(NCc2cc(F)ccc2F)c(C#N)c1N
InChIInChI=1S/C14H11F2N3OS/c1-7(20)13-12(18)10(5-17)14(21-13)19-6-8-4-9(15)2-3-11(8)16/h2-4,19H,6,18H2,1H3
InChIKeyXXIFMPFNYZOOMQ-UHFFFAOYSA-N
XLogP3.29
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-2-anilino-5-benzoyl-3-thiophenecarbonitrile
CID 1479382
4-Amino-2-(4-fluoroanilino)-5-(4-fluorobenzoyl)thiophene-3-carbonitrile
CID 1086388
4-Amino-2-[(4-fluorophenyl)amino]-5-[(4-methylphenyl)carbonyl]thiophene-3-carbonitrile
CID 1507591
4-Amino-5-(cyclopropylcarbonyl)-2-(prop-2-en-1-ylamino)thiophene-3-carbonitrile
CID 658011
4-Amino-5-(4-fluoro-benzoyl)-2-phenylamino-thiophene-3-carbonitrile
CID 902385
4-Amino-5-[(4-methylphenyl)-oxomethyl]-2-(prop-2-enylamino)-3-thiophenecarbonitrile
CID 1841174
2-Allylamino-4-amino-5-benzoyl-thiophene-3-carbonitrile
CID 1963940
4-Amino-5-(5-iodothiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
CID 155521164
4-Amino-5-(5-methylthiophene-2-carbonyl)-2-(propan-2-ylamino)thiophene-3-carbonitrile
CID 155566733
5-Acetyl-4-amino-2-(isopropylamino)thiophene-3-carbonitrile
CID 42647778
4-Amino-5-(cyclopropylcarbonyl)-2-(phenylamino)thiophene-3-carbonitrile
CID 911793
2-Allylamino-4-amino-5-(thiophene-2-carbonyl)-thiophene-3-carbonitrile
CID 653748

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile (CID 103417622) is 5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile is CC(=O)c1sc(NCc2cc(F)ccc2F)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile?
The InChIKey is XXIFMPFNYZOOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c1-7(20)13-12(18)10(5-17)14(21-13)19-6-8-4-9(15)2-3-11(8)16/h2-4,19H,6,18H2,1H3.
What are the key properties of 5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile?
5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile has a molecular weight of 307.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile is sourced from PubChem (CID 103417622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).