2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C19H21NO5S — CID 139391447

IUPAC2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)O)C(C)CCC3)cc1OC
InChIInChI=1S/C19H21NO5S/c1-10-5-4-6-14-15(10)16(19(22)23)18(26-14)20-17(21)11-7-8-12(24-2)13(9-11)25-3/h7-10H,4-6H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyBDPVQWPXHCYFHO-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.16
Rot. Bonds5

About 2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 139391447) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID139391447
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)O)C(C)CCC3)cc1OC
InChIInChI=1S/C19H21NO5S/c1-10-5-4-6-14-15(10)16(19(22)23)18(26-14)20-17(21)11-7-8-12(24-2)13(9-11)25-3/h7-10H,4-6H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyBDPVQWPXHCYFHO-UHFFFAOYSA-N
XLogP4.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 139391447) is 2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)C(C)CCC3)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is BDPVQWPXHCYFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-10-5-4-6-14-15(10)16(19(22)23)18(26-14)20-17(21)11-7-8-12(24-2)13(9-11)25-3/h7-10H,4-6H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxybenzoyl)amino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 139391447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).