2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C18H20N2O4S — CID 139391475

IUPAC2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C)(C)C3)nc1
InChIInChI=1S/C18H20N2O4S/c1-18(2)7-6-11-13(8-18)25-16(14(11)17(22)23)20-15(21)12-5-4-10(24-3)9-19-12/h4-5,9H,6-8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyQOUDBKMJIAVZQZ-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.62
Rot. Bonds4

About 2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 139391475) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID139391475
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C)(C)C3)nc1
InChIInChI=1S/C18H20N2O4S/c1-18(2)7-6-11-13(8-18)25-16(14(11)17(22)23)20-15(21)12-5-4-10(24-3)9-19-12/h4-5,9H,6-8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyQOUDBKMJIAVZQZ-UHFFFAOYSA-N
XLogP3.62
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 139391475) is 2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC(C)(C)C3)nc1.
What is the InChIKey of 2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is QOUDBKMJIAVZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-18(2)7-6-11-13(8-18)25-16(14(11)17(22)23)20-15(21)12-5-4-10(24-3)9-19-12/h4-5,9H,6-8H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxypyridine-2-carbonyl)amino]-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 139391475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).