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

C18H19NO3S — CID 3767979

IUPAC2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(CCc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C18H19NO3S/c20-15(11-10-12-6-2-1-3-7-12)19-17-16(18(21)22)13-8-4-5-9-14(13)23-17/h1-3,6-7H,4-5,8-11H2,(H,19,20)(H,21,22)
InChIKeyKHACIRHRQWTWII-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.90
Rot. Bonds5

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

2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 3767979) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID3767979
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(CCc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C18H19NO3S/c20-15(11-10-12-6-2-1-3-7-12)19-17-16(18(21)22)13-8-4-5-9-14(13)23-17/h1-3,6-7H,4-5,8-11H2,(H,19,20)(H,21,22)
InChIKeyKHACIRHRQWTWII-UHFFFAOYSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 3767979) is 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=C(CCc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is KHACIRHRQWTWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-15(11-10-12-6-2-1-3-7-12)19-17-16(18(21)22)13-8-4-5-9-14(13)23-17/h1-3,6-7H,4-5,8-11H2,(H,19,20)(H,21,22).
What are the key properties of 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 329.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 3767979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).