2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile

C18H16N4O3S2 — CID 9334512

IUPAC2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
SMILESCc1sc2nc(Sc3ccc([N+](=O)[O-])cc3C#N)n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C18H16N4O3S2/c1-9(2)21-17(23)15-10(3)11(4)26-16(15)20-18(21)27-14-6-5-13(22(24)25)7-12(14)8-19/h5-7,9H,1-4H3
InChIKeyZVIHZYDMEVVNHX-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.59
Rot. Bonds4

About 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile

2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile (PubChem CID 9334512) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
PubChem CID9334512
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
SMILESCc1sc2nc(Sc3ccc([N+](=O)[O-])cc3C#N)n(C(C)C)c(=O)c2c1C
InChIInChI=1S/C18H16N4O3S2/c1-9(2)21-17(23)15-10(3)11(4)26-16(15)20-18(21)27-14-6-5-13(22(24)25)7-12(14)8-19/h5-7,9H,1-4H3
InChIKeyZVIHZYDMEVVNHX-UHFFFAOYSA-N
XLogP4.59
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5,6-dimethyl-2-(2-nitrophenyl)sulfanyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 9334520
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 7492265
3,5,6-trimethyl-2-[1-(3-nitrophenyl)ethylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 46623436
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 4849321
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623
5,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 71873101
5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile
CID 8000217
2-[(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7428081
2-(2-chloroprop-2-enylsulfanyl)-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 47096217
1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 134021394
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9334564
3-ethyl-5,6-dimethyl-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 37059540

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile?
The IUPAC name of 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile (CID 9334512) is 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile.
What is the SMILES notation for 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile?
The canonical SMILES for 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile is Cc1sc2nc(Sc3ccc([N+](=O)[O-])cc3C#N)n(C(C)C)c(=O)c2c1C.
What is the InChIKey of 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile?
The InChIKey is ZVIHZYDMEVVNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-9(2)21-17(23)15-10(3)11(4)26-16(15)20-18(21)27-14-6-5-13(22(24)25)7-12(14)8-19/h5-7,9H,1-4H3.
What are the key properties of 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile?
2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile has a molecular weight of 400.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile is sourced from PubChem (CID 9334512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).