3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C15H19NO3S — CID 79689903

IUPAC3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCN(CC1CC1)C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C15H19NO3S/c1-2-7-16(9-11-3-4-11)15(19)12-8-13(20-10-12)5-6-14(17)18/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyQVKUIIDLRCBBAF-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.11
Rot. Bonds7

About 3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79689903) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79689903
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCN(CC1CC1)C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C15H19NO3S/c1-2-7-16(9-11-3-4-11)15(19)12-8-13(20-10-12)5-6-14(17)18/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyQVKUIIDLRCBBAF-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690979
3-[4-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691935
3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684008
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 81062206
3-[4-[methyl-(2-methylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690452
3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690456
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691743
N-(cyclopropylmethyl)-N-propyl-3-sulfanylbenzamide
CID 107024680
5-nitro-N-(piperidin-4-ylmethyl)-N-propylthiophene-3-carboxamide
CID 79701574
N-(cyclopropylmethyl)-N-propylfuran-3-carboxamide
CID 86912308
(E)-3-[4-(2-ethyl-5-methylpyrrolidine-1-carbonyl)thiophen-2-yl]prop-2-enoic acid
CID 83220335

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79689903) is 3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CCCN(CC1CC1)C(=O)c1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QVKUIIDLRCBBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-7-16(9-11-3-4-11)15(19)12-8-13(20-10-12)5-6-14(17)18/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,17,18).
What are the key properties of 3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79689903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).