3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C14H13N3O3S2 — CID 7197588

IUPAC3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2cccc([N+](=O)[O-])c2)nc2c(c1=O)SCC2
InChIInChI=1S/C14H13N3O3S2/c1-16-13(18)12-11(5-6-21-12)15-14(16)22-8-9-3-2-4-10(7-9)17(19)20/h2-4,7H,5-6,8H2,1H3
InChIKeyOWLJQYGDPOUELR-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.63
Rot. Bonds4

About 3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7197588) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7197588
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Name3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2cccc([N+](=O)[O-])c2)nc2c(c1=O)SCC2
InChIInChI=1S/C14H13N3O3S2/c1-16-13(18)12-11(5-6-21-12)15-14(16)22-8-9-3-2-4-10(7-9)17(19)20/h2-4,7H,5-6,8H2,1H3
InChIKeyOWLJQYGDPOUELR-UHFFFAOYSA-N
XLogP2.63
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-{4-nitrophenyl}ethyl)sulfanyl]-3-methyl-4(3H)-pyrimidinone
CID 822154
(2E,5E)-5-(3-nitrobenzylidene)-3-(prop-2-en-1-yl)-2-(prop-2-en-1-ylimino)-1,3-thiazolidin-4-one
CID 1907267
7-(3-nitrophenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4909551
3-Methyl-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197576
4-[(2-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402760
4-[(3-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402761
5-methyl-4-[(3-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402769
5-methyl-2-[(3-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155559950
7-(4-nitrophenyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
CID 4974274
(Z)-2-(4-nitrobenzylidene)-6,7-dihydro-2H-thiazolo[3,2-a]pyrimidin-3(5H)-one
CID 912302
7-[(4-Nitrophenyl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2473167
4-[(4-nitrophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402762

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7197588) is 3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is Cn1c(SCc2cccc([N+](=O)[O-])c2)nc2c(c1=O)SCC2.
What is the InChIKey of 3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is OWLJQYGDPOUELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-16-13(18)12-11(5-6-21-12)15-14(16)22-8-9-3-2-4-10(7-9)17(19)20/h2-4,7H,5-6,8H2,1H3.
What are the key properties of 3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 335.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7197588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).