N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid

C25H31N3O4S — CID 145220187

IUPACN-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid
SMILESCCN(C(=O)Cn1c(C(=O)NC2CCCCC2)cc2sccc21)c1cccc(C)c1.O=CO
InChIInChI=1S/C24H29N3O2S.CH2O2/c1-3-26(19-11-7-8-17(2)14-19)23(28)16-27-20-12-13-30-22(20)15-21(27)24(29)25-18-9-5-4-6-10-18;2-1-3/h7-8,11-15,18H,3-6,9-10,16H2,1-2H3,(H,25,29);1H,(H,2,3)
InChIKeyIYVPXAGPZZFFKJ-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.83
Rot. Bonds6

About N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid

N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid (PubChem CID 145220187) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid
PubChem CID145220187
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid
SMILESCCN(C(=O)Cn1c(C(=O)NC2CCCCC2)cc2sccc21)c1cccc(C)c1.O=CO
InChIInChI=1S/C24H29N3O2S.CH2O2/c1-3-26(19-11-7-8-17(2)14-19)23(28)16-27-20-12-13-30-22(20)15-21(27)24(29)25-18-9-5-4-6-10-18;2-1-3/h7-8,11-15,18H,3-6,9-10,16H2,1-2H3,(H,25,29);1H,(H,2,3)
InChIKeyIYVPXAGPZZFFKJ-UHFFFAOYSA-N
XLogP4.83
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexanecarbonyl]amino]piperidine-1-carboxylic acid
CID 146521305
4-[[4-[2-(N-ethyl-4-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146521302
4-[[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 147752050
2-[5-[2-(4-ethenylcyclohexyl)acetyl]thieno[3,2-b]pyrrol-4-yl]-N-ethyl-N-(3-methylphenyl)acetamide
CID 149114226
4-[[4-[[[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]butanoic acid
CID 163434733
tert-butyl 4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 152830614
methyl 6-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate
CID 157362536
N-cyclopentyl-N'-ethyl-N'-(3-methylphenyl)propanediamide
CID 108942305
ethyl 1-[4-[2-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexanecarbonyl]piperidine-4-carboxylate
CID 146724396
6-[[4-[3-[4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-3-oxopropyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 147086465
4-[2-(N,3-diethylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 151158966
methyl 4-[2-[4-[2-(N-ethyl-3-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 146861350

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid?
The IUPAC name of N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid (CID 145220187) is N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid.
What is the SMILES notation for N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid?
The canonical SMILES for N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid is CCN(C(=O)Cn1c(C(=O)NC2CCCCC2)cc2sccc21)c1cccc(C)c1.O=CO.
What is the InChIKey of N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid?
The InChIKey is IYVPXAGPZZFFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S.CH2O2/c1-3-26(19-11-7-8-17(2)14-19)23(28)16-27-20-12-13-30-22(20)15-21(27)24(29)25-18-9-5-4-6-10-18;2-1-3/h7-8,11-15,18H,3-6,9-10,16H2,1-2H3,(H,25,29);1H,(H,2,3).
What are the key properties of N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid?
N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid has a molecular weight of 469.61 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxamide;formic acid is sourced from PubChem (CID 145220187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).