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

C21H25NO5S — CID 1011027

IUPACethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCCCC2
InChIInChI=1S/C21H25NO5S/c1-4-27-21(24)18-14-8-6-5-7-9-17(14)28-20(18)22-19(23)13-10-11-15(25-2)16(12-13)26-3/h10-12H,4-9H2,1-3H3,(H,22,23)
InChIKeyPJKWJAUJEHKTAW-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.46
Rot. Bonds6

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

ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 1011027) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID1011027
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Nameethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCCCC2
InChIInChI=1S/C21H25NO5S/c1-4-27-21(24)18-14-8-6-5-7-9-17(14)28-20(18)22-19(23)13-10-11-15(25-2)16(12-13)26-3/h10-12H,4-9H2,1-3H3,(H,22,23)
InChIKeyPJKWJAUJEHKTAW-UHFFFAOYSA-N
XLogP4.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 1011027) is ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is PJKWJAUJEHKTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-4-27-21(24)18-14-8-6-5-7-9-17(14)28-20(18)22-19(23)13-10-11-15(25-2)16(12-13)26-3/h10-12H,4-9H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dimethoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1011027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).