4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde

C16H13N3O4S2 — CID 8840604

IUPAC4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde
SMILESCc1sc2nc(CSc3ccc(C=O)cc3[N+](=O)[O-])[nH]c(=O)c2c1C
InChIInChI=1S/C16H13N3O4S2/c1-8-9(2)25-16-14(8)15(21)17-13(18-16)7-24-12-4-3-10(6-20)5-11(12)19(22)23/h3-6H,7H2,1-2H3,(H,17,18,21)
InChIKeyGZQOTBKOUXWLIH-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.61
Rot. Bonds5

About 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde

4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde (PubChem CID 8840604) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde
PubChem CID8840604
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde
SMILESCc1sc2nc(CSc3ccc(C=O)cc3[N+](=O)[O-])[nH]c(=O)c2c1C
InChIInChI=1S/C16H13N3O4S2/c1-8-9(2)25-16-14(8)15(21)17-13(18-16)7-24-12-4-3-10(6-20)5-11(12)19(22)23/h3-6H,7H2,1-2H3,(H,17,18,21)
InChIKeyGZQOTBKOUXWLIH-UHFFFAOYSA-N
XLogP3.61
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16571571
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 42995693
2-[(3-hydroxyphenyl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 104590614
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826447
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
5,6-dimethyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7589447
2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4795649
ethyl (Z)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(4-methyl-3-nitrophenyl)prop-2-enoate
CID 8601981
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 46404327
2-[(2,5-dimethylphenyl)methylsulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112776430
5,6-dimethyl-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 60519360
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde (CID 8840604) is 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde is Cc1sc2nc(CSc3ccc(C=O)cc3[N+](=O)[O-])[nH]c(=O)c2c1C.
What is the InChIKey of 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde?
The InChIKey is GZQOTBKOUXWLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c1-8-9(2)25-16-14(8)15(21)17-13(18-16)7-24-12-4-3-10(6-20)5-11(12)19(22)23/h3-6H,7H2,1-2H3,(H,17,18,21).
What are the key properties of 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde?
4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde has a molecular weight of 375.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-3-nitrobenzaldehyde is sourced from PubChem (CID 8840604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).