N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide

C20H27N3O2S2 — CID 8783883

About N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide

N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 8783883) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide
• PubChem CID: 8783883
• Molecular Formula: C20H27N3O2S2
• Molecular Weight: 405.59 g/mol
• Exact Mass: 405.15
• IUPAC Name: N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide
• SMILES: CCCN(CC1CC1)C(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
• InChI: InChI=1S/C20H27N3O2S2/c1-3-8-23(10-13-5-6-13)16(24)11-26-20-21-18(25)17-14-7-4-12(2)9-15(14)27-19(17)22-20/h12-13H,3-11H2,1-2H3,(H,21,22,25)/t12-/m1/s1
• InChIKey: WLUHTMQVBJNQSE-GFCCVEGCSA-N
• XLogP: 3.85
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.59
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide?

The IUPAC name of N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide (CID 8783883) is N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide.

What is the SMILES notation for N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide?

The canonical SMILES for N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide is CCCN(CC1CC1)C(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3.

What is the InChIKey of N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide?

The InChIKey is WLUHTMQVBJNQSE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-3-8-23(10-13-5-6-13)16(24)11-26-20-21-18(25)17-14-7-4-12(2)9-15(14)27-19(17)22-20/h12-13H,3-11H2,1-2H3,(H,21,22,25)/t12-/m1/s1.

What are the key properties of N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide?

N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 405.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 8783883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).