methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate

C16H18N2O4S — CID 42672971

IUPACmethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)CN(C)C(=O)c2cccs2)c1C
InChIInChI=1S/C16H18N2O4S/c1-9-13(10(2)17-14(9)16(21)22-4)11(19)8-18(3)15(20)12-6-5-7-23-12/h5-7,17H,8H2,1-4H3
InChIKeyGQPKOPYUMJOWTE-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.43
Rot. Bonds5

About methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate

methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 42672971) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID42672971
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)CN(C)C(=O)c2cccs2)c1C
InChIInChI=1S/C16H18N2O4S/c1-9-13(10(2)17-14(9)16(21)22-4)11(19)8-18(3)15(20)12-6-5-7-23-12/h5-7,17H,8H2,1-4H3
InChIKeyGQPKOPYUMJOWTE-UHFFFAOYSA-N
XLogP2.43
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,5-dimethyl-4-[2-[propan-2-yl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671107
ethyl 4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671088
methyl 4-[(2R)-2-[cyclopropylmethyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141698
ethyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42674496
methyl 4-[2-[benzoyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672863
methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672864
methyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673062
methyl 4-[2-[(3-fluorobenzoyl)-(2-methylpropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671054
methyl 3,5-dimethyl-4-[2-[3-methylbutanoyl(propan-2-yl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671067
methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672963
methyl 3,5-dimethyl-4-[2-[propanoyl(pyridin-4-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672823
methyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673066

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate (CID 42672971) is methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)CN(C)C(=O)c2cccs2)c1C.
What is the InChIKey of methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is GQPKOPYUMJOWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-9-13(10(2)17-14(9)16(21)22-4)11(19)8-18(3)15(20)12-6-5-7-23-12/h5-7,17H,8H2,1-4H3.
What are the key properties of methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate?
methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 334.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-4-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42672971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).