(E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H18N2O4S — CID 103113372

IUPAC(E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCN(C)C(=O)C(C)NC(=O)c1csc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-4-16(3)14(20)9(2)15-13(19)10-7-11(21-8-10)5-6-12(17)18/h5-9H,4H2,1-3H3,(H,15,19)(H,17,18)/b6-5+
InChIKeySTCWLLQPWWPAHJ-AATRIKPKSA-N
MW310.38 g/mol
LogP1.44
Rot. Bonds6

About (E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 103113372) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID103113372
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCN(C)C(=O)C(C)NC(=O)c1csc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-4-16(3)14(20)9(2)15-13(19)10-7-11(21-8-10)5-6-12(17)18/h5-9H,4H2,1-3H3,(H,15,19)(H,17,18)/b6-5+
InChIKeySTCWLLQPWWPAHJ-AATRIKPKSA-N
XLogP1.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
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-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 103113372) is (E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid is CCN(C)C(=O)C(C)NC(=O)c1csc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is STCWLLQPWWPAHJ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-4-16(3)14(20)9(2)15-13(19)10-7-11(21-8-10)5-6-12(17)18/h5-9H,4H2,1-3H3,(H,15,19)(H,17,18)/b6-5+.
What are the key properties of (E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 103113372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).