ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate

C21H28N2O4S — CID 42676004

IUPACethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate
SMILESCCCN(C(=O)c1cccs1)C(C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C
InChIInChI=1S/C21H28N2O4S/c1-7-11-23(20(25)16-10-9-12-28-16)15(5)19(24)17-13(3)18(21(26)27-8-2)22(6)14(17)4/h9-10,12,15H,7-8,11H2,1-6H3
InChIKeyOYIZGKHBZNWIHW-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.00
Rot. Bonds8

About ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate (PubChem CID 42676004) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate
PubChem CID42676004
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nameethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate
SMILESCCCN(C(=O)c1cccs1)C(C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C
InChIInChI=1S/C21H28N2O4S/c1-7-11-23(20(25)16-10-9-12-28-16)15(5)19(24)17-13(3)18(21(26)27-8-2)22(6)14(17)4/h9-10,12,15H,7-8,11H2,1-6H3
InChIKeyOYIZGKHBZNWIHW-UHFFFAOYSA-N
XLogP4.00
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-[ethyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677454
methyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677575
methyl 4-[(2S)-2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144537
ethyl 4-[2-[cyclobutanecarbonyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676003
methyl 4-[(2R)-2-[cyclopropyl(thiophene-2-carbonyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144399
methyl 4-[(2S)-2-[acetyl(propyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144441
ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
CID 42666689
ethyl 4-[2-[3-ethoxypropyl(thiophene-2-carbonyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822517
ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679971
ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675948
ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93142356
ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42666698

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate (CID 42676004) is ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate is CCCN(C(=O)c1cccs1)C(C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate?
The InChIKey is OYIZGKHBZNWIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-7-11-23(20(25)16-10-9-12-28-16)15(5)19(24)17-13(3)18(21(26)27-8-2)22(6)14(17)4/h9-10,12,15H,7-8,11H2,1-6H3.
What are the key properties of ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42676004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).