5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C19H18N4O4S — CID 27324232

IUPAC5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCCc4cc([N+](=O)[O-])ccc43)c(=O)c2c1C
InChIInChI=1S/C19H18N4O4S/c1-11-12(2)28-18-17(11)19(25)21(10-20-18)9-16(24)22-7-3-4-13-8-14(23(26)27)5-6-15(13)22/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyZVXMAHLIQZLTCW-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.96
Rot. Bonds3

About 5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 27324232) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID27324232
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CC(=O)N3CCCc4cc([N+](=O)[O-])ccc43)c(=O)c2c1C
InChIInChI=1S/C19H18N4O4S/c1-11-12(2)28-18-17(11)19(25)21(10-20-18)9-16(24)22-7-3-4-13-8-14(23(26)27)5-6-15(13)22/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyZVXMAHLIQZLTCW-UHFFFAOYSA-N
XLogP2.96
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 27324232) is 5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CC(=O)N3CCCc4cc([N+](=O)[O-])ccc43)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZVXMAHLIQZLTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-11-12(2)28-18-17(11)19(25)21(10-20-18)9-16(24)22-7-3-4-13-8-14(23(26)27)5-6-15(13)22/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27324232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).