2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

C20H21N3O2S2 — CID 645407

About 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 645407) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 645407
• Molecular Formula: C20H21N3O2S2
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.11
• IUPAC Name: 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
• SMILES: O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccco1
• InChI: InChI=1S/C20H21N3O2S2/c24-16(21-10-13-4-3-9-25-13)11-26-19-17-14-5-1-2-6-15(14)27-20(17)23-18(22-19)12-7-8-12/h3-4,9,12H,1-2,5-8,10-11H2,(H,21,24)
• InChIKey: NUKIUZWHVLPGCZ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 645407) is 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccco1.

What is the InChIKey of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is NUKIUZWHVLPGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c24-16(21-10-13-4-3-9-25-13)11-26-19-17-14-5-1-2-6-15(14)27-20(17)23-18(22-19)12-7-8-12/h3-4,9,12H,1-2,5-8,10-11H2,(H,21,24).

What are the key properties of 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?

2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 399.54 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 645407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).