3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid

C14H17NO3S — CID 79996314

IUPAC3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NC2CC2(C)C)sc1C=CC(=O)O
InChIInChI=1S/C14H17NO3S/c1-8-6-10(19-9(8)4-5-12(16)17)13(18)15-11-7-14(11,2)3/h4-6,11H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyVKGHNSMCNNOERW-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.68
Rot. Bonds4

About 3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid

3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid (PubChem CID 79996314) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
PubChem CID79996314
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NC2CC2(C)C)sc1C=CC(=O)O
InChIInChI=1S/C14H17NO3S/c1-8-6-10(19-9(8)4-5-12(16)17)13(18)15-11-7-14(11,2)3/h4-6,11H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyVKGHNSMCNNOERW-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106217915
(E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 80000000
3-[5-[(2-amino-2-oxoethyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996300
(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 106331166
(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999789
(E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79996479
3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997161
(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106342219
(E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999590
3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79997109
3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997164
(E)-3-[5-(3,4-dimethylpiperazine-1-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999809

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid (CID 79996314) is 3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid is Cc1cc(C(=O)NC2CC2(C)C)sc1C=CC(=O)O.
What is the InChIKey of 3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is VKGHNSMCNNOERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-8-6-10(19-9(8)4-5-12(16)17)13(18)15-11-7-14(11,2)3/h4-6,11H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79996314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).