2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C19H21NO4S — CID 139403790

IUPAC2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC(C)OC1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)C1
InChIInChI=1S/C19H21NO4S/c1-11(2)24-13-8-9-14-15(10-13)25-18(16(14)19(22)23)20-17(21)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyRUSSEVZCUQKYIH-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.98
Rot. Bonds5

About 2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 139403790) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID139403790
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCC(C)OC1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)C1
InChIInChI=1S/C19H21NO4S/c1-11(2)24-13-8-9-14-15(10-13)25-18(16(14)19(22)23)20-17(21)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyRUSSEVZCUQKYIH-UHFFFAOYSA-N
XLogP3.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2792088
(6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40734012
methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate
CID 4604595
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
(6S)-2-benzamido-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903624
(6S)-2-benzamido-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221271
2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5116035
2-benzamido-N-(2-hydroxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3371781
2-benzamido-N,N-bis(2-methoxyethyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4608583
(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2132678
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2284455
(6R)-N,6-dimethyl-2-[(4-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474928

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 139403790) is 2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CC(C)OC1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)C1.
What is the InChIKey of 2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is RUSSEVZCUQKYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-11(2)24-13-8-9-14-15(10-13)25-18(16(14)19(22)23)20-17(21)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-6-propan-2-yloxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 139403790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).