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

C21H22N4O3S — CID 42952201

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

N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 42952201) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
• PubChem CID: 42952201
• Molecular Formula: C21H22N4O3S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.14
• IUPAC Name: N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
• SMILES: CC1CCc2c(sc3ncn(CC(=O)N(CCC#N)Cc4ccco4)c(=O)c23)C1
• InChI: InChI=1S/C21H22N4O3S/c1-14-5-6-16-17(10-14)29-20-19(16)21(27)25(13-23-20)12-18(26)24(8-3-7-22)11-15-4-2-9-28-15/h2,4,9,13-14H,3,5-6,8,10-12H2,1H3
• InChIKey: ORSUROGJLLXIPF-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 92.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 42952201) is N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

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

The canonical SMILES for N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is CC1CCc2c(sc3ncn(CC(=O)N(CCC#N)Cc4ccco4)c(=O)c23)C1.

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

The InChIKey is ORSUROGJLLXIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14-5-6-16-17(10-14)29-20-19(16)21(27)25(13-23-20)12-18(26)24(8-3-7-22)11-15-4-2-9-28-15/h2,4,9,13-14H,3,5-6,8,10-12H2,1H3.

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

N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 42952201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).