(E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H17NO4S — CID 82748166

IUPAC(E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1OCCC1N(C)C(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C14H17NO4S/c1-9-11(7-8-19-9)15(2)14(18)12-5-3-10(20-12)4-6-13(16)17/h3-6,9,11H,7-8H2,1-2H3,(H,16,17)/b6-4+
InChIKeyMDWRYCZIXCLZIH-GQCTYLIASA-N
MW295.36 g/mol
LogP2.10
Rot. Bonds4

About (E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 82748166) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID82748166
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1OCCC1N(C)C(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C14H17NO4S/c1-9-11(7-8-19-9)15(2)14(18)12-5-3-10(20-12)4-6-13(16)17/h3-6,9,11H,7-8H2,1-2H3,(H,16,17)/b6-4+
InChIKeyMDWRYCZIXCLZIH-GQCTYLIASA-N
XLogP2.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-{[(2-Methoxyethyl)(propyl)amino]carbonyl}thiophene-2-carboxylic acid
CID 74248605
N-(2-Hydroxycyclopentyl)-N,5-dimethylthiophene-2-carboxamide
CID 137967210
L-Proline, N-(thiophen-2-carbonyl)-, propyl ester
CID 86976880
L-Proline, N-(thiophen-2-carbonyl)-, hexyl ester
CID 86989695
Sarcosine, N-(2-thienylcarbonyl)-, pentyl ester
CID 91704816
Sarcosine, N-(2-thienylcarbonyl)-, hexyl ester
CID 91704818
L-Proline, N-(thiophen-2-carbonyl)-, butyl ester
CID 91704907
L-Proline, N-(thiophen-2-carbonyl)-, pentyl ester
CID 91704908
(E)-3-[5-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 107484816
(E)-3-[5-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 107484823
5-[2,2-Difluoroethyl(2-methoxyethyl)carbamoyl]thiophene-2-carboxylic acid
CID 119183837
4-(Thiophene-2-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 24715383

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 82748166) is (E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CC1OCCC1N(C)C(=O)c1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is MDWRYCZIXCLZIH-GQCTYLIASA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9-11(7-8-19-9)15(2)14(18)12-5-3-10(20-12)4-6-13(16)17/h3-6,9,11H,7-8H2,1-2H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[methyl-(2-methyloxolan-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 82748166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).