N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C29H28N4O3S2 — CID 6879995

About N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 6879995) has the molecular formula C29H28N4O3S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 6879995
• Molecular Formula: C29H28N4O3S2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.16
• IUPAC Name: N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: COc1ccccc1/C=C\C=N\NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3
• InChI: InChI=1S/C29H28N4O3S2/c1-19-13-15-21(16-14-19)33-28(35)26-22-10-4-6-12-24(22)38-27(26)31-29(33)37-18-25(34)32-30-17-7-9-20-8-3-5-11-23(20)36-2/h3,5,7-9,11,13-17H,4,6,10,12,18H2,1-2H3,(H,32,34)/b9-7-,30-17+
• InChIKey: YGYSWKMASDMTAZ-SHMLXBBUSA-N
• XLogP: 5.55
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 6879995) is N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccccc1/C=C\C=N\NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3.

What is the InChIKey of N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is YGYSWKMASDMTAZ-SHMLXBBUSA-N. The full InChI is InChI=1S/C29H28N4O3S2/c1-19-13-15-21(16-14-19)33-28(35)26-22-10-4-6-12-24(22)38-27(26)31-29(33)37-18-25(34)32-30-17-7-9-20-8-3-5-11-23(20)36-2/h3,5,7-9,11,13-17H,4,6,10,12,18H2,1-2H3,(H,32,34)/b9-7-,30-17+.

What are the key properties of N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 544.70 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6879995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).