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

C14H16N2O4S — CID 79381490

IUPAC3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCCC(=O)NC2CC2)s1
InChIInChI=1S/C14H16N2O4S/c17-12(16-9-1-2-9)7-8-15-14(20)11-5-3-10(21-11)4-6-13(18)19/h3-6,9H,1-2,7-8H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyOWCLYYHPROKJSR-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.24
Rot. Bonds7

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

3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79381490) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79381490
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCCC(=O)NC2CC2)s1
InChIInChI=1S/C14H16N2O4S/c17-12(16-9-1-2-9)7-8-15-14(20)11-5-3-10(21-11)4-6-13(18)19/h3-6,9H,1-2,7-8H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyOWCLYYHPROKJSR-UHFFFAOYSA-N
XLogP1.24
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
(E)-3-[5-[(3-methylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 114539820
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 54971190
(E)-3-[5-(3-methylsulfanylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 113494230
N-cyclopropyl-5-formylthiophene-2-carboxamide
CID 118380717
3-[5-[(5-methylpyrazin-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76950586
(E)-3-[5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106422685
N-[4-(cyclopropylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180198
(E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375248
3-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76994691
3-[5-[(3-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907094
3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907015

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79381490) is 3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=O)NCCC(=O)NC2CC2)s1.
What is the InChIKey of 3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is OWCLYYHPROKJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-12(16-9-1-2-9)7-8-15-14(20)11-5-3-10(21-11)4-6-13(18)19/h3-6,9H,1-2,7-8H2,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 308.36 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79381490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).