2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H22N2O5S — CID 2059507

IUPAC2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc(OC)c1OC
InChIInChI=1S/C19H22N2O5S/c1-24-12-8-10(9-13(25-2)16(12)26-3)18(23)21-19-15(17(20)22)11-6-4-5-7-14(11)27-19/h8-9H,4-7H2,1-3H3,(H2,20,22)(H,21,23)
InChIKeyDPQZPYCPBHMRRA-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.00
Rot. Bonds6

About 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2059507) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2059507
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc(OC)c1OC
InChIInChI=1S/C19H22N2O5S/c1-24-12-8-10(9-13(25-2)16(12)26-3)18(23)21-19-15(17(20)22)11-6-4-5-7-14(11)27-19/h8-9H,4-7H2,1-3H3,(H2,20,22)(H,21,23)
InChIKeyDPQZPYCPBHMRRA-UHFFFAOYSA-N
XLogP3.00
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2059507) is 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DPQZPYCPBHMRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-24-12-8-10(9-13(25-2)16(12)26-3)18(23)21-19-15(17(20)22)11-6-4-5-7-14(11)27-19/h8-9H,4-7H2,1-3H3,(H2,20,22)(H,21,23).
What are the key properties of 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2059507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).