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

C19H21N4O2S2+ — CID 5213479

IUPAC2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide
SMILESCn1c(SCC(=O)NCc2cccc[nH+]2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H20N4O2S2/c1-23-18(25)16-13-7-2-3-8-14(13)27-17(16)22-19(23)26-11-15(24)21-10-12-6-4-5-9-20-12/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,21,24)/p+1
InChIKeyWJZZQIDDIGYCSY-UHFFFAOYSA-O
MW401.54 g/mol
LogP2.10
Rot. Bonds5

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

2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide (PubChem CID 5213479) has the molecular formula C19H21N4O2S2+ and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide
PubChem CID5213479
Molecular FormulaC19H21N4O2S2+
Molecular Weight401.54 g/mol
Exact Mass401.11
IUPAC Name2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide
SMILESCn1c(SCC(=O)NCc2cccc[nH+]2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C19H20N4O2S2/c1-23-18(25)16-13-7-2-3-8-14(13)27-17(16)22-19(23)26-11-15(24)21-10-12-6-4-5-9-20-12/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,21,24)/p+1
InChIKeyWJZZQIDDIGYCSY-UHFFFAOYSA-O
XLogP2.10
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491500
N'-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide
CID 3325043
N-[2-(4-chlorophenyl)ethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3874138
N-cyclopropyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2706259
N-[2-(4-methoxyphenyl)ethyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2577686
N-(2-bromophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949501
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 6915203
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 112773866
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4029365
N-(3-methylbutan-2-yl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811785
N-(2,6-diethylphenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949413

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide (CID 5213479) is 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide is Cn1c(SCC(=O)NCc2cccc[nH+]2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide?
The InChIKey is WJZZQIDDIGYCSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O2S2/c1-23-18(25)16-13-7-2-3-8-14(13)27-17(16)22-19(23)26-11-15(24)21-10-12-6-4-5-9-20-12/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,21,24)/p+1.
What are the key properties of 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide?
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide has a molecular weight of 401.54 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(pyridin-1-ium-2-ylmethyl)acetamide is sourced from PubChem (CID 5213479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).