ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate

C25H30N4O3S — CID 20907808

IUPACethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NC(C)c2c(-n3cccc3)sc3c2CCN(CC)C3)c1
InChIInChI=1S/C25H30N4O3S/c1-4-28-14-11-20-21(16-28)33-23(29-12-6-7-13-29)22(20)17(3)26-25(31)27-19-10-8-9-18(15-19)24(30)32-5-2/h6-10,12-13,15,17H,4-5,11,14,16H2,1-3H3,(H2,26,27,31)
InChIKeyGHFHJOYZGDZIJJ-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.98
Rot. Bonds7

About ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate

ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate (PubChem CID 20907808) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate
PubChem CID20907808
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Nameethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)NC(C)c2c(-n3cccc3)sc3c2CCN(CC)C3)c1
InChIInChI=1S/C25H30N4O3S/c1-4-28-14-11-20-21(16-28)33-23(29-12-6-7-13-29)22(20)17(3)26-25(31)27-19-10-8-9-18(15-19)24(30)32-5-2/h6-10,12-13,15,17H,4-5,11,14,16H2,1-3H3,(H2,26,27,31)
InChIKeyGHFHJOYZGDZIJJ-UHFFFAOYSA-N
XLogP4.98
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]carbamoylamino]benzoate
CID 92689207
1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethyl]-3-(4-fluorophenyl)urea
CID 20885637
1-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(3-methylphenyl)urea
CID 20907787
1-(3,5-dimethylphenyl)-3-[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea
CID 92689188
1-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]-3-(4-methylphenyl)urea
CID 92689167
1-(4-ethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]urea
CID 92689161
ethyl 6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 118462286
1-(2,3-dimethylphenyl)-3-[(1S)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea
CID 92689185
1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea
CID 22510306
1-cyclopentyl-3-[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]urea
CID 92689178
1-(3-bromophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea
CID 20885644
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate
CID 118462338

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate?
The IUPAC name of ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate (CID 20907808) is ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NC(C)c2c(-n3cccc3)sc3c2CCN(CC)C3)c1.
What is the InChIKey of ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate?
The InChIKey is GHFHJOYZGDZIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-4-28-14-11-20-21(16-28)33-23(29-12-6-7-13-29)22(20)17(3)26-25(31)27-19-10-8-9-18(15-19)24(30)32-5-2/h6-10,12-13,15,17H,4-5,11,14,16H2,1-3H3,(H2,26,27,31).
What are the key properties of ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate?
ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate has a molecular weight of 466.61 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 20907808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).