2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H23N3O3S — CID 1083212

IUPAC2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)c1
InChIInChI=1S/C23H23N3O3S/c1-29-17-8-4-7-16(12-17)21(27)26-23-20(18-9-2-3-10-19(18)30-23)22(28)25-14-15-6-5-11-24-13-15/h4-8,11-13H,2-3,9-10,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyXYICPESDFGJWIT-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.21
Rot. Bonds6

About 2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1083212) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1083212
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)c1
InChIInChI=1S/C23H23N3O3S/c1-29-17-8-4-7-16(12-17)21(27)26-23-20(18-9-2-3-10-19(18)30-23)22(28)25-14-15-6-5-11-24-13-15/h4-8,11-13H,2-3,9-10,14H2,1H3,(H,25,28)(H,26,27)
InChIKeyXYICPESDFGJWIT-UHFFFAOYSA-N
XLogP4.21
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1083212) is 2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)c1.
What is the InChIKey of 2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XYICPESDFGJWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-29-17-8-4-7-16(12-17)21(27)26-23-20(18-9-2-3-10-19(18)30-23)22(28)25-14-15-6-5-11-24-13-15/h4-8,11-13H,2-3,9-10,14H2,1H3,(H,25,28)(H,26,27).
What are the key properties of 2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1083212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).