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

C21H29N3O2S2 — CID 7995877

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

(7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 7995877) has the molecular formula C21H29N3O2S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is (7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 7995877
• Molecular Formula: C21H29N3O2S2
• Molecular Weight: 419.62 g/mol
• Exact Mass: 419.17
• IUPAC Name: (7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CCn1c(SCC(=O)N2CCC[C@H](C)C2)nc2sc3c(c2c1=O)CC[C@H](C)C3
• InChI: InChI=1S/C21H29N3O2S2/c1-4-24-20(26)18-15-8-7-13(2)10-16(15)28-19(18)22-21(24)27-12-17(25)23-9-5-6-14(3)11-23/h13-14H,4-12H2,1-3H3/t13-,14-/m0/s1
• InChIKey: BGDBTAAPJNFOMT-KBPBESRZSA-N
• XLogP: 3.95
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.62
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 7995877) is (7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for (7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCn1c(SCC(=O)N2CCC[C@H](C)C2)nc2sc3c(c2c1=O)CC[C@H](C)C3.

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

The InChIKey is BGDBTAAPJNFOMT-KBPBESRZSA-N. The full InChI is InChI=1S/C21H29N3O2S2/c1-4-24-20(26)18-15-8-7-13(2)10-16(15)28-19(18)22-21(24)27-12-17(25)23-9-5-6-14(3)11-23/h13-14H,4-12H2,1-3H3/t13-,14-/m0/s1.

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

(7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 419.62 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-ethyl-7-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7995877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).