4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile

C12H14N2OS2 — CID 5363061

IUPAC4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C
InChIInChI=1S/C12H14N2OS2/c1-8-10(7-13)17-12(16-4)11(8)9(15)5-6-14(2)3/h5-6H,1-4H3/b6-5+
InChIKeyHAJWKLDWBMIBEJ-AATRIKPKSA-N
MW266.39 g/mol
LogP2.91
Rot. Bonds4

About 4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile

4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile (PubChem CID 5363061) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
PubChem CID5363061
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile
SMILESCSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C
InChIInChI=1S/C12H14N2OS2/c1-8-10(7-13)17-12(16-4)11(8)9(15)5-6-14(2)3/h5-6H,1-4H3/b6-5+
InChIKeyHAJWKLDWBMIBEJ-AATRIKPKSA-N
XLogP2.91
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_C(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile?
The IUPAC name of 4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile (CID 5363061) is 4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile.
What is the SMILES notation for 4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile?
The canonical SMILES for 4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile is CSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C.
What is the InChIKey of 4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile?
The InChIKey is HAJWKLDWBMIBEJ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-8-10(7-13)17-12(16-4)11(8)9(15)5-6-14(2)3/h5-6H,1-4H3/b6-5+.
What are the key properties of 4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile?
4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile has a molecular weight of 266.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methyl-5-methylsulfanylthiophene-2-carbonitrile is sourced from PubChem (CID 5363061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).