N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide

C17H18N2O2S — CID 1245437

IUPACN-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide
SMILESCCCC(=O)Nc1sc(C)c(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C17H18N2O2S/c1-4-5-15(20)19-17-14(10-18)16(11(2)22-17)12-6-8-13(21-3)9-7-12/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyXZMKDJHRXVZVHQ-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.34
Rot. Bonds5

About N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide

N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide (PubChem CID 1245437) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide
PubChem CID1245437
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide
SMILESCCCC(=O)Nc1sc(C)c(-c2ccc(OC)cc2)c1C#N
InChIInChI=1S/C17H18N2O2S/c1-4-5-15(20)19-17-14(10-18)16(11(2)22-17)12-6-8-13(21-3)9-7-12/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyXZMKDJHRXVZVHQ-UHFFFAOYSA-N
XLogP4.34
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-Cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-m-tolyloxy-acetamide
CID 924827
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenoxyacetamide
CID 775619
4-Ethyl-2-{[3-(4-methoxyphenyl)propanoyl]amino}-5-methyl-3-thiophenecarboxamide
CID 903679
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylphenoxy)acetamide
CID 958574
2-(3-(4-Methoxyphenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 1083543
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-2-phenoxyacetamide
CID 1246602
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(3-methylbutoxy)benzamide
CID 1898233
N-(3-cyanothiophen-2-yl)-3-(4-methoxyphenyl)propanamide
CID 4539256
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-methoxyphenyl)propanamide
CID 4625719
Ethyl 4-cyano-2-(2-(4-methoxyphenyl)acetamido)thiophene-3-carboxylate
CID 53322570
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide
CID 57392239
(E)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 168298029

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide?
The IUPAC name of N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide (CID 1245437) is N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide.
What is the SMILES notation for N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide?
The canonical SMILES for N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide is CCCC(=O)Nc1sc(C)c(-c2ccc(OC)cc2)c1C#N.
What is the InChIKey of N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide?
The InChIKey is XZMKDJHRXVZVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-4-5-15(20)19-17-14(10-18)16(11(2)22-17)12-6-8-13(21-3)9-7-12/h6-9H,4-5H2,1-3H3,(H,19,20).
What are the key properties of N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide?
N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide has a molecular weight of 314.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-methoxyphenyl)-5-methylthiophen-2-yl]butanamide is sourced from PubChem (CID 1245437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).