N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C21H29N3O2S2 — CID 112773835

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

N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 112773835) has the molecular formula C21H29N3O2S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• PubChem CID: 112773835
• Molecular Formula: C21H29N3O2S2
• Molecular Weight: 419.62 g/mol
• Exact Mass: 419.17
• IUPAC Name: N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
• SMILES: CC(Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)N(C)C1CCCCC1
• InChI: InChI=1S/C21H29N3O2S2/c1-13(19(25)23(2)14-9-5-4-6-10-14)27-21-22-18-17(20(26)24(21)3)15-11-7-8-12-16(15)28-18/h13-14H,4-12H2,1-3H3
• InChIKey: MDPYNZZDZHRBGF-UHFFFAOYSA-N
• XLogP: 4.15
• 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	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 112773835) is N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is CC(Sc1nc2sc3c(c2c(=O)n1C)CCCC3)C(=O)N(C)C1CCCCC1.

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

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

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

N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 419.62 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-methyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 112773835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).