N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide

C27H30N2O2S2 — CID 5014785

About N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide

N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide (PubChem CID 5014785) has the molecular formula C27H30N2O2S2 and a molecular weight of 478.68 g/mol. Its IUPAC name is N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide
• PubChem CID: 5014785
• Molecular Formula: C27H30N2O2S2
• Molecular Weight: 478.68 g/mol
• Exact Mass: 478.17
• IUPAC Name: N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)c1cccs1
• InChI: InChI=1S/C27H30N2O2S2/c1-5-14-28(26(31)23-7-6-16-32-23)18-24(30)29-15-12-22-21(13-17-33-22)25(29)19-8-10-20(11-9-19)27(2,3)4/h5-11,13,16-17,25H,1,12,14-15,18H2,2-4H3
• InChIKey: IRPNGFZKGWSKAJ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.68
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide?

The IUPAC name of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide (CID 5014785) is N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide.

What is the SMILES notation for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide?

The canonical SMILES for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide is C=CCN(CC(=O)N1CCc2sccc2C1c1ccc(C(C)(C)C)cc1)C(=O)c1cccs1.

What is the InChIKey of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide?

The InChIKey is IRPNGFZKGWSKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S2/c1-5-14-28(26(31)23-7-6-16-32-23)18-24(30)29-15-12-22-21(13-17-33-22)25(29)19-8-10-20(11-9-19)27(2,3)4/h5-11,13,16-17,25H,1,12,14-15,18H2,2-4H3.

What are the key properties of N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide?

N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide has a molecular weight of 478.68 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylthiophene-2-carboxamide is sourced from PubChem (CID 5014785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).