N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C30H33N3O4S2 — CID 44644525

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 44644525) has the molecular formula C30H33N3O4S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 44644525
• Molecular Formula: C30H33N3O4S2
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.19
• IUPAC Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• SMILES: C=CCn1c(SCC(=O)NCCc2ccc(OCC)c(OCC)c2)nc2scc(-c3ccc(C)cc3)c2c1=O
• InChI: InChI=1S/C30H33N3O4S2/c1-5-16-33-29(35)27-23(22-11-8-20(4)9-12-22)18-38-28(27)32-30(33)39-19-26(34)31-15-14-21-10-13-24(36-6-2)25(17-21)37-7-3/h5,8-13,17-18H,1,6-7,14-16,19H2,2-4H3,(H,31,34)
• InChIKey: XOOYXKYZLCARTG-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 44644525) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is C=CCn1c(SCC(=O)NCCc2ccc(OCC)c(OCC)c2)nc2scc(-c3ccc(C)cc3)c2c1=O.

What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The InChIKey is XOOYXKYZLCARTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S2/c1-5-16-33-29(35)27-23(22-11-8-20(4)9-12-22)18-38-28(27)32-30(33)39-19-26(34)31-15-14-21-10-13-24(36-6-2)25(17-21)37-7-3/h5,8-13,17-18H,1,6-7,14-16,19H2,2-4H3,(H,31,34).

What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 563.75 g/mol, XLogP of 5.87, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 44644525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).