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

C25H25N3O3S — CID 1296836

IUPAC2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1
InChIInChI=1S/C25H25N3O3S/c1-31-19-11-8-17(9-12-19)10-13-22(29)28-25-23(20-6-2-3-7-21(20)32-25)24(30)27-16-18-5-4-14-26-15-18/h4-5,8-15H,2-3,6-7,16H2,1H3,(H,27,30)(H,28,29)/b13-10+
InChIKeyZKDQUBKHXMXRRH-JLHYYAGUSA-N
MW447.56 g/mol
LogP4.61
Rot. Bonds7

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

2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1296836) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1296836
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1
InChIInChI=1S/C25H25N3O3S/c1-31-19-11-8-17(9-12-19)10-13-22(29)28-25-23(20-6-2-3-7-21(20)32-25)24(30)27-16-18-5-4-14-26-15-18/h4-5,8-15H,2-3,6-7,16H2,1H3,(H,27,30)(H,28,29)/b13-10+
InChIKeyZKDQUBKHXMXRRH-JLHYYAGUSA-N
XLogP4.61
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1296836) is 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)cc1.
What is the InChIKey of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZKDQUBKHXMXRRH-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-31-19-11-8-17(9-12-19)10-13-22(29)28-25-23(20-6-2-3-7-21(20)32-25)24(30)27-16-18-5-4-14-26-15-18/h4-5,8-15H,2-3,6-7,16H2,1H3,(H,27,30)(H,28,29)/b13-10+.
What are the key properties of 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1296836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).