N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

C18H20N4O2S — CID 4809147

IUPACN-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCC(C#N)(NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)C1CC1
InChIInChI=1S/C18H20N4O2S/c1-18(9-19,11-6-7-11)21-14(23)8-22-10-20-16-15(17(22)24)12-4-2-3-5-13(12)25-16/h10-11H,2-8H2,1H3,(H,21,23)
InChIKeySCWQKGZWPWFYAD-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.15
Rot. Bonds4

About N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 4809147) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID4809147
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC NameN-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCC(C#N)(NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)C1CC1
InChIInChI=1S/C18H20N4O2S/c1-18(9-19,11-6-7-11)21-14(23)8-22-10-20-16-15(17(22)24)12-4-2-3-5-13(12)25-16/h10-11H,2-8H2,1H3,(H,21,23)
InChIKeySCWQKGZWPWFYAD-UHFFFAOYSA-N
XLogP2.15
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-cyclopropylethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573592
N-cyclooctyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195211
N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7629983
N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 78559086
11-(3,3-dimethyl-2-oxobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7885794
N-methyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]acetamide
CID 8576927
N-[(1S,2R)-2-methylcyclohexyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7886039
N-cycloheptyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
CID 126476873
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595363
N-butyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 2076464
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18776313
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 4809147) is N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is CC(C#N)(NC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)C1CC1.
What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is SCWQKGZWPWFYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-18(9-19,11-6-7-11)21-14(23)8-22-10-20-16-15(17(22)24)12-4-2-3-5-13(12)25-16/h10-11H,2-8H2,1H3,(H,21,23).
What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 356.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 4809147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).