2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C29H27N3O3S2 — CID 5033701

About 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 5033701) has the molecular formula C29H27N3O3S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 5033701
• Molecular Formula: C29H27N3O3S2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.15
• IUPAC Name: 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COCCn1c(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C29H27N3O3S2/c1-35-16-15-32-28(34)24-20-12-6-8-14-23(20)36-27(24)31-29(32)37-26(18-9-3-2-4-10-18)25(33)21-17-30-22-13-7-5-11-19(21)22/h2-5,7,9-11,13,17,26,30H,6,8,12,14-16H2,1H3
• InChIKey: TYCGPAGPELMXKZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 5033701) is 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COCCn1c(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)nc2sc3c(c2c1=O)CCCC3.

What is the InChIKey of 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is TYCGPAGPELMXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S2/c1-35-16-15-32-28(34)24-20-12-6-8-14-23(20)36-27(24)31-29(32)37-26(18-9-3-2-4-10-18)25(33)21-17-30-22-13-7-5-11-19(21)22/h2-5,7,9-11,13,17,26,30H,6,8,12,14-16H2,1H3.

What are the key properties of 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 529.69 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5033701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).