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

C25H27N3O3S — CID 1033131

IUPAC2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)Oc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1
InChIInChI=1S/C25H27N3O3S/c1-16(2)31-19-11-9-18(10-12-19)23(29)28-25-22(20-7-3-4-8-21(20)32-25)24(30)27-15-17-6-5-13-26-14-17/h5-6,9-14,16H,3-4,7-8,15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyOKJACAMLMZNQDV-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.99
Rot. Bonds7

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

2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1033131) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1033131
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)Oc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1
InChIInChI=1S/C25H27N3O3S/c1-16(2)31-19-11-9-18(10-12-19)23(29)28-25-22(20-7-3-4-8-21(20)32-25)24(30)27-15-17-6-5-13-26-14-17/h5-6,9-14,16H,3-4,7-8,15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyOKJACAMLMZNQDV-UHFFFAOYSA-N
XLogP4.99
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1033131) is 2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)Oc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1.
What is the InChIKey of 2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OKJACAMLMZNQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-16(2)31-19-11-9-18(10-12-19)23(29)28-25-22(20-7-3-4-8-21(20)32-25)24(30)27-15-17-6-5-13-26-14-17/h5-6,9-14,16H,3-4,7-8,15H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-yloxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1033131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).