methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate

C15H17N5O7S — CID 19528202

IUPACmethyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)n2cc([N+](=O)[O-])c(OC)n2)sc(C(N)=O)c1C
InChIInChI=1S/C15H17N5O7S/c1-6-9(15(23)27-4)14(28-10(6)11(16)21)17-12(22)7(2)19-5-8(20(24)25)13(18-19)26-3/h5,7H,1-4H3,(H2,16,21)(H,17,22)
InChIKeySQQNPGBCXPYNGB-UHFFFAOYSA-N
MW411.40 g/mol
LogP1.26
Rot. Bonds7

About methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate

methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 19528202) has the molecular formula C15H17N5O7S and a molecular weight of 411.40 g/mol. Its IUPAC name is methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
PubChem CID19528202
Molecular FormulaC15H17N5O7S
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC Namemethyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)n2cc([N+](=O)[O-])c(OC)n2)sc(C(N)=O)c1C
InChIInChI=1S/C15H17N5O7S/c1-6-9(15(23)27-4)14(28-10(6)11(16)21)17-12(22)7(2)19-5-8(20(24)25)13(18-19)26-3/h5,7H,1-4H3,(H2,16,21)(H,17,22)
InChIKeySQQNPGBCXPYNGB-UHFFFAOYSA-N
XLogP1.26
TPSA168.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

propyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19528182
methyl 5-carbamoyl-2-[3-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19558064
propyl 5-carbamoyl-2-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19516215
propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19533365
dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533937
methyl 2-[3-(4-bromo-3-nitropyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19567762
dimethyl 3-methyl-5-[2-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19534359
2-(3-methoxy-4-nitropyrazol-1-yl)-N-prop-2-enylpropanamide
CID 19528144
methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate
CID 42561442
2-O-methyl 4-O-propyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533945
2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19263003
2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516216

Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate (CID 19528202) is methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)n2cc([N+](=O)[O-])c(OC)n2)sc(C(N)=O)c1C.
What is the InChIKey of methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is SQQNPGBCXPYNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O7S/c1-6-9(15(23)27-4)14(28-10(6)11(16)21)17-12(22)7(2)19-5-8(20(24)25)13(18-19)26-3/h5,7H,1-4H3,(H2,16,21)(H,17,22).
What are the key properties of methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate?
methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 411.40 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-2-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19528202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).