2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C18H18ClN3OS2 — CID 24687614

About 2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 24687614) has the molecular formula C18H18ClN3OS2 and a molecular weight of 391.95 g/mol. Its IUPAC name is 2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 24687614
• Molecular Formula: C18H18ClN3OS2
• Molecular Weight: 391.95 g/mol
• Exact Mass: 391.06
• IUPAC Name: 2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC1CCc2c(sc3nc(C(C)Sc4ncccc4Cl)[nH]c(=O)c23)C1
• InChI: InChI=1S/C18H18ClN3OS2/c1-9-5-6-11-13(8-9)25-18-14(11)16(23)21-15(22-18)10(2)24-17-12(19)4-3-7-20-17/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,21,22,23)
• InChIKey: CPVGNMXKACHXPJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.95
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 24687614) is 2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(C(C)Sc4ncccc4Cl)[nH]c(=O)c23)C1.

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

The InChIKey is CPVGNMXKACHXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS2/c1-9-5-6-11-13(8-9)25-18-14(11)16(23)21-15(22-18)10(2)24-17-12(19)4-3-7-20-17/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,21,22,23).

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

2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 391.95 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24687614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).