2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide

C29H31ClN4O2S2 — CID 4844489

About 2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide

2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide (PubChem CID 4844489) has the molecular formula C29H31ClN4O2S2 and a molecular weight of 567.18 g/mol. Its IUPAC name is 2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
• PubChem CID: 4844489
• Molecular Formula: C29H31ClN4O2S2
• Molecular Weight: 567.18 g/mol
• Exact Mass: 566.16
• IUPAC Name: 2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
• SMILES: Cc1ccc(-n2c(SC(C)C(=O)Nc3ccc(N(C)C)cc3)nc3sc4c(c3c2=O)CCC(C)C4)cc1Cl
• InChI: InChI=1S/C29H31ClN4O2S2/c1-16-6-13-22-24(14-16)38-27-25(22)28(36)34(21-10-7-17(2)23(30)15-21)29(32-27)37-18(3)26(35)31-19-8-11-20(12-9-19)33(4)5/h7-12,15-16,18H,6,13-14H2,1-5H3,(H,31,35)
• InChIKey: MSPSRQYUZNLSNL-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.18
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide?

The IUPAC name of 2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide (CID 4844489) is 2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide.

What is the SMILES notation for 2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide?

The canonical SMILES for 2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide is Cc1ccc(-n2c(SC(C)C(=O)Nc3ccc(N(C)C)cc3)nc3sc4c(c3c2=O)CCC(C)C4)cc1Cl.

What is the InChIKey of 2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide?

The InChIKey is MSPSRQYUZNLSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2S2/c1-16-6-13-22-24(14-16)38-27-25(22)28(36)34(21-10-7-17(2)23(30)15-21)29(32-27)37-18(3)26(35)31-19-8-11-20(12-9-19)33(4)5/h7-12,15-16,18H,6,13-14H2,1-5H3,(H,31,35).

What are the key properties of 2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide?

2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide has a molecular weight of 567.18 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide is sourced from PubChem (CID 4844489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).