methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate

C16H16N2O7S — CID 9364382

IUPACmethyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])s2)c1C
InChIInChI=1S/C16H16N2O7S/c1-7-12(16(21)24-4)8(2)17-13(7)14(19)9(3)25-15(20)10-5-6-11(26-10)18(22)23/h5-6,9,17H,1-4H3/t9-/m1/s1
InChIKeySYXPKYWXIRJDMD-SECBINFHSA-N
MW380.38 g/mol
LogP2.82
Rot. Bonds6

About methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 9364382) has the molecular formula C16H16N2O7S and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID9364382
Molecular FormulaC16H16N2O7S
Molecular Weight380.38 g/mol
Exact Mass380.07
IUPAC Namemethyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])s2)c1C
InChIInChI=1S/C16H16N2O7S/c1-7-12(16(21)24-4)8(2)17-13(7)14(19)9(3)25-15(20)10-5-6-11(26-10)18(22)23/h5-6,9,17H,1-4H3/t9-/m1/s1
InChIKeySYXPKYWXIRJDMD-SECBINFHSA-N
XLogP2.82
TPSA128.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
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

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 8744213
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrofuran-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 9454944
ethyl 2,4-dimethyl-5-[(2S)-2-(5-methylthiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7837938
methyl 5-[(2S)-2-(3,5-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8528651
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020
methyl 5-[(2R)-2-(3,5-dimethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8536159
methyl 5-[2-(4-ethylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525171
methyl 5-[(2S)-2-(4-tert-butylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7891890
methyl 5-[(2S)-2-(2-fluorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7864246
methyl 5-[(2S)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986108
methyl 5-[(2S)-2-(2,3-dichlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2557040

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 9364382) is methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc([N+](=O)[O-])s2)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is SYXPKYWXIRJDMD-SECBINFHSA-N. The full InChI is InChI=1S/C16H16N2O7S/c1-7-12(16(21)24-4)8(2)17-13(7)14(19)9(3)25-15(20)10-5-6-11(26-10)18(22)23/h5-6,9,17H,1-4H3/t9-/m1/s1.
What are the key properties of methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9364382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).