(7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C34H31ClN4O3S2 — CID 99658645

About (7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 99658645) has the molecular formula C34H31ClN4O3S2 and a molecular weight of 643.23 g/mol. Its IUPAC name is (7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 99658645
• Molecular Formula: C34H31ClN4O3S2
• Molecular Weight: 643.23 g/mol
• Exact Mass: 642.15
• IUPAC Name: (7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(C)c(-n2c(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1
• InChI: InChI=1S/C34H31ClN4O3S2/c1-19-6-8-21(3)26(15-19)38-33(41)31-24-13-7-20(2)16-29(24)44-32(31)36-34(38)43-18-30(40)39-27(28-5-4-14-42-28)17-25(37-39)22-9-11-23(35)12-10-22/h4-6,8-12,14-15,20,27H,7,13,16-18H2,1-3H3/t20-,27-/m1/s1
• InChIKey: YHNPOKNLYBQBEN-NFQMXDRXSA-N
• XLogP: 7.91
• TPSA: 80.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.23
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 99658645) is (7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(C)c(-n2c(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1.

What is the InChIKey of (7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is YHNPOKNLYBQBEN-NFQMXDRXSA-N. The full InChI is InChI=1S/C34H31ClN4O3S2/c1-19-6-8-21(3)26(15-19)38-33(41)31-24-13-7-20(2)16-29(24)44-32(31)36-34(38)43-18-30(40)39-27(28-5-4-14-42-28)17-25(37-39)22-9-11-23(35)12-10-22/h4-6,8-12,14-15,20,27H,7,13,16-18H2,1-3H3/t20-,27-/m1/s1.

What are the key properties of (7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 643.23 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3-(2,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 99658645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).