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

C16H18N4O2S — CID 30833565

IUPACN-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCN(CCC#N)C(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C16H18N4O2S/c1-19(8-4-7-17)13(21)9-20-10-18-15-14(16(20)22)11-5-2-3-6-12(11)23-15/h10H,2-6,8-9H2,1H3
InChIKeyFYRZKYHOKJPMPL-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.71
Rot. Bonds4

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

N-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 30833565) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID30833565
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCN(CCC#N)C(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C16H18N4O2S/c1-19(8-4-7-17)13(21)9-20-10-18-15-14(16(20)22)11-5-2-3-6-12(11)23-15/h10H,2-6,8-9H2,1H3
InChIKeyFYRZKYHOKJPMPL-UHFFFAOYSA-N
XLogP1.71
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 43058219
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573508
N-cyclopropyl-N-methyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 47499287
3-[methyl-[3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoyl]amino]propanoic acid
CID 119362518
N-methyl-N-[(2-methylphenyl)methyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7886099
N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573450
4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile
CID 78881863
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573497
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
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
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 735220

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 30833565) is N-(2-cyanoethyl)-N-methyl-2-(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-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is CN(CCC#N)C(=O)Cn1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is FYRZKYHOKJPMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-19(8-4-7-17)13(21)9-20-10-18-15-14(16(20)22)11-5-2-3-6-12(11)23-15/h10H,2-6,8-9H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
N-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 330.41 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 30833565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).