[2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate

C24H27N3O3S — CID 162346516

About [2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate

[2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate (PubChem CID 162346516) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is [2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate.

Molecular Properties

• Compound Name: [2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate
• PubChem CID: 162346516
• Molecular Formula: C24H27N3O3S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.18
• IUPAC Name: [2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate
• SMILES: C=CCc1ccc(C(CCC(C)(C)OC(N)=O)C(=O)Nc2cc3ccncc3s2)cc1
• InChI: InChI=1S/C24H27N3O3S/c1-4-5-16-6-8-17(9-7-16)19(10-12-24(2,3)30-23(25)29)22(28)27-21-14-18-11-13-26-15-20(18)31-21/h4,6-9,11,13-15,19H,1,5,10,12H2,2-3H3,(H2,25,29)(H,27,28)
• InChIKey: LFJIHJSJAWGSQY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate?

The IUPAC name of [2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate (CID 162346516) is [2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate.

What is the SMILES notation for [2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate?

The canonical SMILES for [2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate is C=CCc1ccc(C(CCC(C)(C)OC(N)=O)C(=O)Nc2cc3ccncc3s2)cc1.

What is the InChIKey of [2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate?

The InChIKey is LFJIHJSJAWGSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-4-5-16-6-8-17(9-7-16)19(10-12-24(2,3)30-23(25)29)22(28)27-21-14-18-11-13-26-15-20(18)31-21/h4,6-9,11,13-15,19H,1,5,10,12H2,2-3H3,(H2,25,29)(H,27,28).

What are the key properties of [2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate?

[2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate has a molecular weight of 437.57 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-6-oxo-5-(4-prop-2-enylphenyl)-6-(thieno[2,3-c]pyridin-2-ylamino)hexan-2-yl] carbamate is sourced from PubChem (CID 162346516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).