3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid

C12H14N2O4S — CID 76927127

IUPAC3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCNC(=O)CCNC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C12H14N2O4S/c1-13-10(15)6-7-14-12(18)9-4-2-8(19-9)3-5-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyHEXWYPSUKNOAEO-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.71
Rot. Bonds6

About 3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76927127) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76927127
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCNC(=O)CCNC(=O)c1ccc(C=CC(=O)O)s1
InChIInChI=1S/C12H14N2O4S/c1-13-10(15)6-7-14-12(18)9-4-2-8(19-9)3-5-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyHEXWYPSUKNOAEO-UHFFFAOYSA-N
XLogP0.71
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
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 3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76927127) is 3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid is CNC(=O)CCNC(=O)c1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is HEXWYPSUKNOAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-13-10(15)6-7-14-12(18)9-4-2-8(19-9)3-5-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76927127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).