6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one

C16H17N3O2S — CID 176611135

IUPAC6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one
SMILESCN1Cc2c([nH]c(=S)[nH]c2=O)CC12CCOc1ccccc12
InChIInChI=1S/C16H17N3O2S/c1-19-9-10-12(17-15(22)18-14(10)20)8-16(19)6-7-21-13-5-3-2-4-11(13)16/h2-5H,6-9H2,1H3,(H2,17,18,20,22)
InChIKeyRSZWLSSHTSJUPE-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.10
Rot. Bonds

About 6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one

6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one (PubChem CID 176611135) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one.

Molecular Properties

Compound Name6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one
PubChem CID176611135
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one
SMILESCN1Cc2c([nH]c(=S)[nH]c2=O)CC12CCOc1ccccc12
InChIInChI=1S/C16H17N3O2S/c1-19-9-10-12(17-15(22)18-14(10)20)8-16(19)6-7-21-13-5-3-2-4-11(13)16/h2-5H,6-9H2,1H3,(H2,17,18,20,22)
InChIKeyRSZWLSSHTSJUPE-UHFFFAOYSA-N
XLogP2.10
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methoxybenzyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 6621345
1-[2-(2-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246362
(8E)-6-ethyl-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 72375182
4(1H)-Pyrimidinone, tetrahydro-1-((4-ethoxyphenyl)methyl)-2-thioxo-
CID 3036521
4(1H)-Pyrimidinone, tetrahydro-1-((4-propoxyphenyl)methyl)-2-thioxo-
CID 3036522
4(1H)-Pyrimidinone, tetrahydro-1-((4-butoxyphenyl)methyl)-2-thioxo-
CID 3036523
1-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea
CID 53513171
(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 54583853
5-Benzyl-1-[(4-ethoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
CID 90666436
5-Benzyl-1-[(4-butoxyphenyl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
CID 90666437
4-(4-ethoxyphenyl)-2-thioxo-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-one
CID 4282871
N,N-diethyl-4-(2-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2938507

Frequently Asked Questions

What is the IUPAC name of 6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one?
The IUPAC name of 6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one (CID 176611135) is 6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one.
What is the SMILES notation for 6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one?
The canonical SMILES for 6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one is CN1Cc2c([nH]c(=S)[nH]c2=O)CC12CCOc1ccccc12.
What is the InChIKey of 6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one?
The InChIKey is RSZWLSSHTSJUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-19-9-10-12(17-15(22)18-14(10)20)8-16(19)6-7-21-13-5-3-2-4-11(13)16/h2-5H,6-9H2,1H3,(H2,17,18,20,22).
What are the key properties of 6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one?
6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one has a molecular weight of 315.40 g/mol, XLogP of 2.10, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-methyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,7'-5,8-dihydro-1H-pyrido[4,3-d]pyrimidine]-4'-one is sourced from PubChem (CID 176611135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).