(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C30H30ClN3O2S2 — CID 98929568

About (7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 98929568) has the molecular formula C30H30ClN3O2S2 and a molecular weight of 564.18 g/mol. Its IUPAC name is (7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 98929568
• Molecular Formula: C30H30ClN3O2S2
• Molecular Weight: 564.18 g/mol
• Exact Mass: 563.15
• IUPAC Name: (7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(-n2c(S[C@H](C)C(=O)N3c4ccccc4C[C@@H]3C)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1Cl
• InChI: InChI=1S/C30H30ClN3O2S2/c1-16-9-12-22-25(13-16)38-27-26(22)29(36)34(21-11-10-17(2)23(31)15-21)30(32-27)37-19(4)28(35)33-18(3)14-20-7-5-6-8-24(20)33/h5-8,10-11,15-16,18-19H,9,12-14H2,1-4H3/t16-,18-,19+/m0/s1
• InChIKey: YYKMJNGOKUIGIN-YTQUADARSA-N
• XLogP: 6.99
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.18
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 98929568) is (7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1ccc(-n2c(S[C@H](C)C(=O)N3c4ccccc4C[C@@H]3C)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1Cl.

What is the InChIKey of (7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is YYKMJNGOKUIGIN-YTQUADARSA-N. The full InChI is InChI=1S/C30H30ClN3O2S2/c1-16-9-12-22-25(13-16)38-27-26(22)29(36)34(21-11-10-17(2)23(31)15-21)30(32-27)37-19(4)28(35)33-18(3)14-20-7-5-6-8-24(20)33/h5-8,10-11,15-16,18-19H,9,12-14H2,1-4H3/t16-,18-,19+/m0/s1.

What are the key properties of (7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 564.18 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-(3-chloro-4-methylphenyl)-7-methyl-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 98929568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).