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

C20H20N4OS — CID 17448219

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

2-[2-[(N-methylanilino)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile (PubChem CID 17448219) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[2-[(N-methylanilino)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[(N-methylanilino)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile
• PubChem CID: 17448219
• Molecular Formula: C20H20N4OS
• Molecular Weight: 364.47 g/mol
• Exact Mass: 364.14
• IUPAC Name: 2-[2-[(N-methylanilino)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile
• SMILES: CN(Cc1nc2sc3c(c2c(=O)n1CC#N)CCCC3)c1ccccc1
• InChI: InChI=1S/C20H20N4OS/c1-23(14-7-3-2-4-8-14)13-17-22-19-18(20(25)24(17)12-11-21)15-9-5-6-10-16(15)26-19/h2-4,7-8H,5-6,9-10,12-13H2,1H3
• InChIKey: MBHHQIZFVIKCOZ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 61.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.47
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(N-methylanilino)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile (CID 17448219) is 2-[2-[(N-methylanilino)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[2-[(N-methylanilino)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile is CN(Cc1nc2sc3c(c2c(=O)n1CC#N)CCCC3)c1ccccc1.

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

The InChIKey is MBHHQIZFVIKCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-23(14-7-3-2-4-8-14)13-17-22-19-18(20(25)24(17)12-11-21)15-9-5-6-10-16(15)26-19/h2-4,7-8H,5-6,9-10,12-13H2,1H3.

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

2-[2-[(N-methylanilino)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile has a molecular weight of 364.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(N-methylanilino)methyl]-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetonitrile is sourced from PubChem (CID 17448219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).