N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide

C19H16N4OS2 — CID 7790509

IUPACN-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
SMILESN#Cc1cccc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C19H16N4OS2/c20-9-12-4-3-5-13(8-12)23-16(24)10-25-18-17-14-6-1-2-7-15(14)26-19(17)22-11-21-18/h3-5,8,11H,1-2,6-7,10H2,(H,23,24)
InChIKeyKZIYRBCVNDKTFW-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.17
Rot. Bonds4

About N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide

N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide (PubChem CID 7790509) has the molecular formula C19H16N4OS2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
PubChem CID7790509
Molecular FormulaC19H16N4OS2
Molecular Weight380.50 g/mol
Exact Mass380.08
IUPAC NameN-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
SMILESN#Cc1cccc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C19H16N4OS2/c20-9-12-4-3-5-13(8-12)23-16(24)10-25-18-17-14-6-1-2-7-15(14)26-19(17)22-11-21-18/h3-5,8,11H,1-2,6-7,10H2,(H,23,24)
InChIKeyKZIYRBCVNDKTFW-UHFFFAOYSA-N
XLogP4.17
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanophenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7887774
(2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886340
N-(3,4-dichlorophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 3538984
N-(3-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 1288110
N-(3,4-dimethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886986
N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 6551226
N-(3-cyanophenyl)-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2488093
N,N-diethyl-4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]benzamide
CID 112783345
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-N-(2,4,5-trichlorophenyl)acetamide
CID 3137185
N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3881324
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-oxo-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butanamide
CID 2383978
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 44640959

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide (CID 7790509) is N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide is N#Cc1cccc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
The InChIKey is KZIYRBCVNDKTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS2/c20-9-12-4-3-5-13(8-12)23-16(24)10-25-18-17-14-6-1-2-7-15(14)26-19(17)22-11-21-18/h3-5,8,11H,1-2,6-7,10H2,(H,23,24).
What are the key properties of N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide?
N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide has a molecular weight of 380.50 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide is sourced from PubChem (CID 7790509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).