(E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid

C16H21NO3S — CID 80000000

IUPAC(E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NC(C)C2CCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C16H21NO3S/c1-10-9-14(21-13(10)7-8-15(18)19)16(20)17-11(2)12-5-3-4-6-12/h7-9,11-12H,3-6H2,1-2H3,(H,17,20)(H,18,19)/b8-7+
InChIKeyXQQOSFMVHVADQP-BQYQJAHWSA-N
MW307.41 g/mol
LogP3.46
Rot. Bonds5

About (E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid

(E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid (PubChem CID 80000000) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
PubChem CID80000000
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NC(C)C2CCCC2)sc1/C=C/C(=O)O
InChIInChI=1S/C16H21NO3S/c1-10-9-14(21-13(10)7-8-15(18)19)16(20)17-11(2)12-5-3-4-6-12/h7-9,11-12H,3-6H2,1-2H3,(H,17,20)(H,18,19)/b8-7+
InChIKeyXQQOSFMVHVADQP-BQYQJAHWSA-N
XLogP3.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.46
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-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79996479
3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996314
3-[5-[(2-amino-2-oxoethyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996300
(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999789
(E)-3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 115561253
(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106217915
(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 106331166
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-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997164
5-chloro-N-[(1S)-1-cyclohexylethyl]thiophene-2-carboxamide
CID 159200384

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid (CID 80000000) is (E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid is Cc1cc(C(=O)NC(C)C2CCCC2)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is XQQOSFMVHVADQP-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10-9-14(21-13(10)7-8-15(18)19)16(20)17-11(2)12-5-3-4-6-12/h7-9,11-12H,3-6H2,1-2H3,(H,17,20)(H,18,19)/b8-7+.
What are the key properties of (E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 307.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1-cyclopentylethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 80000000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).