4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile

C16H16N2OS2 — CID 54069770

IUPAC4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile
SMILESCCCCSc1sc(C(=O)c2ccccc2)c(N)c1C#N
InChIInChI=1S/C16H16N2OS2/c1-2-3-9-20-16-12(10-17)13(18)15(21-16)14(19)11-7-5-4-6-8-11/h4-8H,2-3,9,18H2,1H3
InChIKeyMFPDSUIBTPWWHP-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.33
Rot. Bonds6

About 4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile

4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile (PubChem CID 54069770) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile
PubChem CID54069770
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile
SMILESCCCCSc1sc(C(=O)c2ccccc2)c(N)c1C#N
InChIInChI=1S/C16H16N2OS2/c1-2-3-9-20-16-12(10-17)13(18)15(21-16)14(19)11-7-5-4-6-8-11/h4-8H,2-3,9,18H2,1H3
InChIKeyMFPDSUIBTPWWHP-UHFFFAOYSA-N
XLogP4.33
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-benzoyl-2-propylsulfanylthiophene-3-carbonitrile
CID 54293871
4-amino-5-benzoyl-2-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-3-carbonitrile
CID 4268061
ethyl 3-amino-5-benzoyl-4-cyanothiophene-2-carboxylate
CID 110194656
4-amino-5-benzoyl-2-(2-cyanoanilino)thiophene-3-carbonitrile
CID 4275802
3,6-diamino-2-benzoyl-4-methylthieno[2,3-b]pyridine-5-carbonitrile
CID 3366201
2-amino-4-butylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 18507672
3,6-diamino-2-benzoyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 1070240
5-acetyl-2-ethylsulfanyl-4-phenylthiophene-3-carbonitrile
CID 14119765
5-acetyl-2-[2-(diethylamino)ethylsulfanyl]-4-phenylthiophene-3-carbonitrile
CID 14119774
4-amino-5-benzoyl-2-phenacylsulfanylthiophene-3-carboxamide
CID 11784254
3-amino-4-cyano-5-ethylsulfanyl-N-prop-2-enylthiophene-2-carboxamide
CID 103417441
(4-amino-3-methylsulfanylthieno[2,3-c][1,2]thiazol-5-yl)-phenylmethanone
CID 12695355

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile (CID 54069770) is 4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile is CCCCSc1sc(C(=O)c2ccccc2)c(N)c1C#N.
What is the InChIKey of 4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile?
The InChIKey is MFPDSUIBTPWWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-2-3-9-20-16-12(10-17)13(18)15(21-16)14(19)11-7-5-4-6-8-11/h4-8H,2-3,9,18H2,1H3.
What are the key properties of 4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile?
4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile has a molecular weight of 316.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzoyl-2-butylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 54069770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).