(E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid

C14H16N2O3S — CID 79996677

IUPAC(E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)N(C)C(C)CC#N)sc1/C=C/C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-9-8-12(20-11(9)4-5-13(17)18)14(19)16(3)10(2)6-7-15/h4-5,8,10H,6H2,1-3H3,(H,17,18)/b5-4+
InChIKeyZTEXTRGMZGHTRW-SNAWJCMRSA-N
MW292.36 g/mol
LogP2.53
Rot. Bonds5

About (E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid (PubChem CID 79996677) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is (E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
PubChem CID79996677
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name(E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)N(C)C(C)CC#N)sc1/C=C/C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-9-8-12(20-11(9)4-5-13(17)18)14(19)16(3)10(2)6-7-15/h4-5,8,10H,6H2,1-3H3,(H,17,18)/b5-4+
InChIKeyZTEXTRGMZGHTRW-SNAWJCMRSA-N
XLogP2.53
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid (CID 79996677) is (E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid is Cc1cc(C(=O)N(C)C(C)CC#N)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZTEXTRGMZGHTRW-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-8-12(20-11(9)4-5-13(17)18)14(19)16(3)10(2)6-7-15/h4-5,8,10H,6H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[1-cyanopropan-2-yl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79996677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).