(7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H25N3O2S2 — CID 1186210

About (7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1186210) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is (7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 1186210
• Molecular Formula: C25H25N3O2S2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.14
• IUPAC Name: (7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2sc3c(c2c1=O)CC[C@H](C)C3
• InChI: InChI=1S/C25H25N3O2S2/c1-4-11-28-24(30)22-17-10-9-14(2)12-20(17)32-23(22)27-25(28)31-13-19(29)21-15(3)26-18-8-6-5-7-16(18)21/h4-8,14,26H,1,9-13H2,2-3H3/t14-/m0/s1
• InChIKey: XGCFWHJMKIHXMM-AWEZNQCLSA-N
• XLogP: 5.53
• TPSA: 67.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1186210) is (7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nc2sc3c(c2c1=O)CC[C@H](C)C3.

What is the InChIKey of (7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is XGCFWHJMKIHXMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-4-11-28-24(30)22-17-10-9-14(2)12-20(17)32-23(22)27-25(28)31-13-19(29)21-15(3)26-18-8-6-5-7-16(18)21/h4-8,14,26H,1,9-13H2,2-3H3/t14-/m0/s1.

What are the key properties of (7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

(7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 463.63 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-methyl-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1186210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).