(6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C19H21N3O2S2 — CID 7101005

About (6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

(6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7101005) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
• PubChem CID: 7101005
• Molecular Formula: C19H21N3O2S2
• Molecular Weight: 387.53 g/mol
• Exact Mass: 387.11
• IUPAC Name: (6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
• SMILES: CCn1c(SCC(=O)N2CCc3ccccc32)nc2c(c1=O)S[C@@H](C)C2
• InChI: InChI=1S/C19H21N3O2S2/c1-3-21-18(24)17-14(10-12(2)26-17)20-19(21)25-11-16(23)22-9-8-13-6-4-5-7-15(13)22/h4-7,12H,3,8-11H2,1-2H3/t12-/m0/s1
• InChIKey: JCUDQJKGUITULS-LBPRGKRZSA-N
• XLogP: 2.98
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

The IUPAC name of (6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7101005) is (6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

What is the SMILES notation for (6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

The canonical SMILES for (6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCn1c(SCC(=O)N2CCc3ccccc32)nc2c(c1=O)S[C@@H](C)C2.

What is the InChIKey of (6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

The InChIKey is JCUDQJKGUITULS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-3-21-18(24)17-14(10-12(2)26-17)20-19(21)25-11-16(23)22-9-8-13-6-4-5-7-15(13)22/h4-7,12H,3,8-11H2,1-2H3/t12-/m0/s1.

What are the key properties of (6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?

(6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 387.53 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-ethyl-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7101005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).