2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

About 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 6368545) has the molecular formula C30H34N2O2S and a molecular weight of 486.68 g/mol. Its IUPAC name is 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name	2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID	6368545
Molecular Formula	C30H34N2O2S
Molecular Weight	486.68 g/mol
Exact Mass	486.23
IUPAC Name	2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILES	CC(C)(C)c1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)cc1
InChI	InChI=1S/C30H34N2O2S/c1-30(2,3)23-16-13-22(14-17-23)15-18-26(33)32-29-27(24-11-7-8-12-25(24)35-29)28(34)31-20-19-21-9-5-4-6-10-21/h4-6,9-10,13-18H,7-8,11-12,19-20H2,1-3H3,(H,31,34)(H,32,33)/b18-15+
InChIKey	XSLJIEUOTPKZQA-OBGWFSINSA-N
XLogP	6.55
TPSA	58.20 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.68
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 6368545) is 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)c1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)NCCc2ccccc2)CCCC3)cc1.

What is the InChIKey of 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is XSLJIEUOTPKZQA-OBGWFSINSA-N. The full InChI is InChI=1S/C30H34N2O2S/c1-30(2,3)23-16-13-22(14-17-23)15-18-26(33)32-29-27(24-11-7-8-12-25(24)35-29)28(34)31-20-19-21-9-5-4-6-10-21/h4-6,9-10,13-18H,7-8,11-12,19-20H2,1-3H3,(H,31,34)(H,32,33)/b18-15+.

What are the key properties of 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 486.68 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 6368545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).