[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C20H20N4O6S — CID 31208174

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O6S/c1-11-4-5-14(8-15(11)24(28)29)22-16(25)9-30-17(26)6-7-23-10-21-19-18(20(23)27)12(2)13(3)31-19/h4-5,8,10H,6-7,9H2,1-3H3,(H,22,25)
InChIKeyGTEQAHAMJFMOHH-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.86
Rot. Bonds7

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 31208174) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID31208174
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O6S/c1-11-4-5-14(8-15(11)24(28)29)22-16(25)9-30-17(26)6-7-23-10-21-19-18(20(23)27)12(2)13(3)31-19/h4-5,8,10H,6-7,9H2,1-3H3,(H,22,25)
InChIKeyGTEQAHAMJFMOHH-UHFFFAOYSA-N
XLogP2.86
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-methylanilino)-2-oxoethyl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7939681
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
N-(2,3-dimethyl-6-nitrophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 7885753
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]propanamide
CID 24673304
N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55533182
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 7104056
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 46467535
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[4-methoxy-3-(4-methoxyphenoxy)phenyl]propanamide
CID 24626194
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695665
[3-(propylcarbamoylamino)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 56528409
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 31208174) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is Cc1ccc(NC(=O)COC(=O)CCn2cnc3sc(C)c(C)c3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is GTEQAHAMJFMOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-11-4-5-14(8-15(11)24(28)29)22-16(25)9-30-17(26)6-7-23-10-21-19-18(20(23)27)12(2)13(3)31-19/h4-5,8,10H,6-7,9H2,1-3H3,(H,22,25).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 444.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 31208174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).