5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid

C18H19NO4S — CID 146134104

IUPAC5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid
SMILESC=CCC1(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)CCOCC1
InChIInChI=1S/C18H19NO4S/c1-2-5-18(6-8-23-9-7-18)17(22)19-13-3-4-14-12(10-13)11-15(24-14)16(20)21/h2-4,10-11H,1,5-9H2,(H,19,22)(H,20,21)
InChIKeyNWIYVMUNHSXAIE-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.91
Rot. Bonds5

About 5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid

5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid (PubChem CID 146134104) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid
PubChem CID146134104
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid
SMILESC=CCC1(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)CCOCC1
InChIInChI=1S/C18H19NO4S/c1-2-5-18(6-8-23-9-7-18)17(22)19-13-3-4-14-12(10-13)11-15(24-14)16(20)21/h2-4,10-11H,1,5-9H2,(H,19,22)(H,20,21)
InChIKeyNWIYVMUNHSXAIE-UHFFFAOYSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-prop-2-enyl-N-(4-pyrrolidin-1-ylphenyl)oxane-4-carboxamide
CID 126817334
5-(oxolane-3-carbonylamino)-1-benzothiophene-2-carboxylic acid
CID 119223152
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
CID 169360015
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-1-benzothiophene-2-carboxylic acid
CID 168541017
5-[[(1-prop-2-enylcyclobutanecarbonyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110257
5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-1-benzothiophene-2-carboxamide
CID 106296661
5-(4-methoxysulfonyloxan-4-yl)-1-benzothiophene-2-carboxylic acid
CID 172769008
4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid
CID 115439486
4-(aminomethyl)-N-[4-(prop-2-enylcarbamoyl)phenyl]oxane-4-carboxamide
CID 120926631
5-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylic acid
CID 146088464
5-(bromomethyl)-1-benzothiophene-2-carboxylic acid
CID 19994692
1-[5-(2-morpholin-4-ylethylamino)-1-benzothiophen-2-yl]ethanone
CID 143391189

Frequently Asked Questions

What is the IUPAC name of 5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid (CID 146134104) is 5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid is C=CCC1(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)CCOCC1.
What is the InChIKey of 5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is NWIYVMUNHSXAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-2-5-18(6-8-23-9-7-18)17(22)19-13-3-4-14-12(10-13)11-15(24-14)16(20)21/h2-4,10-11H,1,5-9H2,(H,19,22)(H,20,21).
What are the key properties of 5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid?
5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-prop-2-enyloxane-4-carbonyl)amino]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 146134104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).