methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H23NO5S — CID 4180825

IUPACmethyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC)cc2OC)sc2c1CCCCC2
InChIInChI=1S/C20H23NO5S/c1-24-12-9-10-13(15(11-12)25-2)18(22)21-19-17(20(23)26-3)14-7-5-4-6-8-16(14)27-19/h9-11H,4-8H2,1-3H3,(H,21,22)
InChIKeyKJUSHPGMASSCPN-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.07
Rot. Bonds5

About methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 4180825) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID4180825
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(OC)cc2OC)sc2c1CCCCC2
InChIInChI=1S/C20H23NO5S/c1-24-12-9-10-13(15(11-12)25-2)18(22)21-19-17(20(23)26-3)14-7-5-4-6-8-16(14)27-19/h9-11H,4-8H2,1-3H3,(H,21,22)
InChIKeyKJUSHPGMASSCPN-UHFFFAOYSA-N
XLogP4.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 4180825) is methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(OC)cc2OC)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is KJUSHPGMASSCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-24-12-9-10-13(15(11-12)25-2)18(22)21-19-17(20(23)26-3)14-7-5-4-6-8-16(14)27-19/h9-11H,4-8H2,1-3H3,(H,21,22).
What are the key properties of methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4180825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).