methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H17NO5S — CID 4905663

IUPACmethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CCCC2
InChIInChI=1S/C20H17NO5S/c1-25-20(24)16-13-8-4-5-9-15(13)27-18(16)21-17(22)14-10-11-6-2-3-7-12(11)19(23)26-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,21,22)
InChIKeyIXJHLZLNQIGLFH-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.77
Rot. Bonds3

About methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4905663) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4905663
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Namemethyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CCCC2
InChIInChI=1S/C20H17NO5S/c1-25-20(24)16-13-8-4-5-9-15(13)27-18(16)21-17(22)14-10-11-6-2-3-7-12(11)19(23)26-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,21,22)
InChIKeyIXJHLZLNQIGLFH-UHFFFAOYSA-N
XLogP3.77
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4905663) is methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IXJHLZLNQIGLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-25-20(24)16-13-8-4-5-9-15(13)27-18(16)21-17(22)14-10-11-6-2-3-7-12(11)19(23)26-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,21,22).
What are the key properties of methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-oxoisochromene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4905663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).