3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H21N3O2S2 — CID 127032504

IUPAC3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=C(C)Cn1c(SCC(=O)c2ccccn2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H21N3O2S2/c1-13(2)11-24-20(26)18-14-7-3-4-9-17(14)28-19(18)23-21(24)27-12-16(25)15-8-5-6-10-22-15/h5-6,8,10H,1,3-4,7,9,11-12H2,2H3
InChIKeyQUTFUPVZZZWVQW-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.28
Rot. Bonds6

About 3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 127032504) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID127032504
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC=C(C)Cn1c(SCC(=O)c2ccccn2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H21N3O2S2/c1-13(2)11-24-20(26)18-14-7-3-4-9-17(14)28-19(18)23-21(24)27-12-16(25)15-8-5-6-10-22-15/h5-6,8,10H,1,3-4,7,9,11-12H2,2H3
InChIKeyQUTFUPVZZZWVQW-UHFFFAOYSA-N
XLogP4.28
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-methyl-5-phenyl-2-(pyridin-3-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 852962
7,9-dimethyl-3-(2-oxo-2-phenylethyl)pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CID 2815314
3-[(4-pyridinylmethylene)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 6858440
6-Methyl-5-phenyl-2-(pyridin-2-yl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 852961
6-phenyl-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2099944
N,N-diethyl-5-methyl-4-oxo-2-pyridin-2-yl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 2101786
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)picolinamide
CID 9966132
N-(3-Benzoyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-nicotinamide
CID 1206995
5-(4-methylphenyl)-2-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2556330
N-[3-(4-Methyl-benzoyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-nicotinamide
CID 3134261
N-(4-methylbenzyl)-2-{[4-oxo-3-(pyridin-2-ylmethyl)-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl]thio}acetamide
CID 4374493
2-[(4-methylbenzyl)thio]-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4(3H)-one
CID 4591676

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 127032504) is 3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=C(C)Cn1c(SCC(=O)c2ccccn2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QUTFUPVZZZWVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-13(2)11-24-20(26)18-14-7-3-4-9-17(14)28-19(18)23-21(24)27-12-16(25)15-8-5-6-10-22-15/h5-6,8,10H,1,3-4,7,9,11-12H2,2H3.
What are the key properties of 3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 411.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enyl)-2-(2-oxo-2-pyridin-2-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 127032504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).