7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C14H14ClN3O2S — CID 24932807

IUPAC7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCN(Cc1cccc(O)c1Cl)C2
InChIInChI=1S/C14H14ClN3O2S/c15-12-8(2-1-3-11(12)19)6-18-5-4-9-10(7-18)16-14(21)17-13(9)20/h1-3,19H,4-7H2,(H2,16,17,20,21)
InChIKeyQMBVBTHHIGEQRM-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.35
Rot. Bonds2

About 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 24932807) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID24932807
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCN(Cc1cccc(O)c1Cl)C2
InChIInChI=1S/C14H14ClN3O2S/c15-12-8(2-1-3-11(12)19)6-18-5-4-9-10(7-18)16-14(21)17-13(9)20/h1-3,19H,4-7H2,(H2,16,17,20,21)
InChIKeyQMBVBTHHIGEQRM-UHFFFAOYSA-N
XLogP2.35
TPSA72.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926523
6-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926544
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934170
7-[(3-Chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934191
6-[(2-Chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925161
6-[(2-Chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925182
6-[(2-Chloro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925224
6-[(3-Chloro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926376
6-[(3-Chloro-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926460
6-[(3-Hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926880
7-[(2,5-Dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24932471
7-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24932786

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 24932807) is 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CCN(Cc1cccc(O)c1Cl)C2.
What is the InChIKey of 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QMBVBTHHIGEQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c15-12-8(2-1-3-11(12)19)6-18-5-4-9-10(7-18)16-14(21)17-13(9)20/h1-3,19H,4-7H2,(H2,16,17,20,21).
What are the key properties of 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 323.81 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-3-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 24932807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).