methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

C21H23N3O7S — CID 35962700

IUPACmethyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)sc(C)c1C
InChIInChI=1S/C21H23N3O7S/c1-12-13(2)32-19(18(12)21(27)30-3)22-17(25)11-31-20(26)15-10-14(24(28)29)6-7-16(15)23-8-4-5-9-23/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,22,25)
InChIKeyJTQWMROTANQDHX-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.46
Rot. Bonds7

About methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (PubChem CID 35962700) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
PubChem CID35962700
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Namemethyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)sc(C)c1C
InChIInChI=1S/C21H23N3O7S/c1-12-13(2)32-19(18(12)21(27)30-3)22-17(25)11-31-20(26)15-10-14(24(28)29)6-7-16(15)23-8-4-5-9-23/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,22,25)
InChIKeyJTQWMROTANQDHX-UHFFFAOYSA-N
XLogP3.46
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(3,5-dimethoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777410
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837413
[2-(2-methoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 4829003
[2-(3,4-difluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837357
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837390
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844025
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777374
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405585
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 3596955

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate (CID 35962700) is methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
The InChIKey is JTQWMROTANQDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-12-13(2)32-19(18(12)21(27)30-3)22-17(25)11-31-20(26)15-10-14(24(28)29)6-7-16(15)23-8-4-5-9-23/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,22,25).
What are the key properties of methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-(5-nitro-2-pyrrolidin-1-ylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 35962700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).