3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

C13H15NO5S — CID 23853377

IUPAC3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)CCC(=O)Nc1c(C(=O)O)sc2c1CCCC2
InChIInChI=1S/C13H15NO5S/c15-9(5-6-10(16)17)14-11-7-3-1-2-4-8(7)20-12(11)13(18)19/h1-6H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyNDXMKTWYXGECOX-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.13
Rot. Bonds5

About 3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (PubChem CID 23853377) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
PubChem CID23853377
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)CCC(=O)Nc1c(C(=O)O)sc2c1CCCC2
InChIInChI=1S/C13H15NO5S/c15-9(5-6-10(16)17)14-11-7-3-1-2-4-8(7)20-12(11)13(18)19/h1-6H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyNDXMKTWYXGECOX-UHFFFAOYSA-N
XLogP2.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 82398824
5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797
ethyl 3-(carbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 71120816
4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047347
3-acetamido-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 535100
2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 31617196
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
potassium N-[[2-[2-(2-carboxyethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]acetyl]amino]carbamodithioate
CID 53304484
3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 82033564
2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859173

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (CID 23853377) is 3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is O=C(O)CCC(=O)Nc1c(C(=O)O)sc2c1CCCC2.
What is the InChIKey of 3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is NDXMKTWYXGECOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-9(5-6-10(16)17)14-11-7-3-1-2-4-8(7)20-12(11)13(18)19/h1-6H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 23853377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).