2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C32H30N2O3S2 — CID 130188532

About 2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 130188532) has the molecular formula C32H30N2O3S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 130188532
• Molecular Formula: C32H30N2O3S2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.17
• IUPAC Name: 2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=C(C)Cn1c(SCC(=O)C2=CC=CC2)nc2sc3c(c2c1=O)CCC(C(=O)c1cccc(C2(C)C=C2)c1)C3
• InChI: InChI=1S/C32H30N2O3S2/c1-19(2)17-34-30(37)27-24-12-11-22(28(36)21-9-6-10-23(15-21)32(3)13-14-32)16-26(24)39-29(27)33-31(34)38-18-25(35)20-7-4-5-8-20/h4-7,9-10,13-15,22H,1,8,11-12,16-18H2,2-3H3
• InChIKey: OLSKUECTWCAUPP-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 69.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 130188532) is 2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=C(C)Cn1c(SCC(=O)C2=CC=CC2)nc2sc3c(c2c1=O)CCC(C(=O)c1cccc(C2(C)C=C2)c1)C3.

What is the InChIKey of 2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is OLSKUECTWCAUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3S2/c1-19(2)17-34-30(37)27-24-12-11-22(28(36)21-9-6-10-23(15-21)32(3)13-14-32)16-26(24)39-29(27)33-31(34)38-18-25(35)20-7-4-5-8-20/h4-7,9-10,13-15,22H,1,8,11-12,16-18H2,2-3H3.

What are the key properties of 2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 554.74 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)sulfanyl-7-[3-(1-methylcycloprop-2-en-1-yl)benzoyl]-3-(2-methylprop-2-enyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 130188532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).