2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide

C18H22N4O2S2 — CID 78213555

IUPAC2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CSC1NC(=O)C2C3=C(CCCC3)SC2N1)NCc1cccnc1
InChIInChI=1S/C18H22N4O2S2/c23-14(20-9-11-4-3-7-19-8-11)10-25-18-21-16(24)15-12-5-1-2-6-13(12)26-17(15)22-18/h3-4,7-8,15,17-18,22H,1-2,5-6,9-10H2,(H,20,23)(H,21,24)
InChIKeyQZUCNIXFPHIACR-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.95
Rot. Bonds5

About 2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide

2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 78213555) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID78213555
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CSC1NC(=O)C2C3=C(CCCC3)SC2N1)NCc1cccnc1
InChIInChI=1S/C18H22N4O2S2/c23-14(20-9-11-4-3-7-19-8-11)10-25-18-21-16(24)15-12-5-1-2-6-13(12)26-17(15)22-18/h3-4,7-8,15,17-18,22H,1-2,5-6,9-10H2,(H,20,23)(H,21,24)
InChIKeyQZUCNIXFPHIACR-UHFFFAOYSA-N
XLogP1.95
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)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

10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodec-2(6)-en-12-one
CID 23760924
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 42652646
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 79607003
2-(2,5-dioxoimidazolidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47150142
3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
CID 29129694
2-piperidin-3-yl-N-(pyridin-3-ylmethyl)acetamide
CID 62675411
3-oxo-N-(pyridin-3-ylmethyl)-3-pyrrolidin-1-ylpropanamide
CID 108941959
3-(cyclopentylamino)-N-(pyridin-3-ylmethyl)propanamide
CID 109013619
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 45206372
2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 40535831

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide (CID 78213555) is 2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide is O=C(CSC1NC(=O)C2C3=C(CCCC3)SC2N1)NCc1cccnc1.
What is the InChIKey of 2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is QZUCNIXFPHIACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c23-14(20-9-11-4-3-7-19-8-11)10-25-18-21-16(24)15-12-5-1-2-6-13(12)26-17(15)22-18/h3-4,7-8,15,17-18,22H,1-2,5-6,9-10H2,(H,20,23)(H,21,24).
What are the key properties of 2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 390.53 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 78213555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).