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

C23H26N4O3S — CID 20907828

IUPACmethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate
SMILESCCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccccc2C(=O)OC)C1
InChIInChI=1S/C23H26N4O3S/c1-3-26-13-10-16-18(21(31-20(16)15-26)27-11-6-7-12-27)14-24-23(29)25-19-9-5-4-8-17(19)22(28)30-2/h4-9,11-12H,3,10,13-15H2,1-2H3,(H2,24,25,29)
InChIKeyPILSDAHGLNXIIS-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.03
Rot. Bonds6

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

methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate (PubChem CID 20907828) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate
PubChem CID20907828
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Namemethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate
SMILESCCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccccc2C(=O)OC)C1
InChIInChI=1S/C23H26N4O3S/c1-3-26-13-10-16-18(21(31-20(16)15-26)27-11-6-7-12-27)14-24-23(29)25-19-9-5-4-8-17(19)22(28)30-2/h4-9,11-12H,3,10,13-15H2,1-2H3,(H2,24,25,29)
InChIKeyPILSDAHGLNXIIS-UHFFFAOYSA-N
XLogP4.03
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate with MolForge

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Related Compounds

1-(2-methoxyphenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 20907691
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
1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 20907725
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 118462177
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577170
(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methanol
CID 118462285
1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 20907697
tert-butyl N-[4-[[2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]butyl]carbamate
CID 126577133
ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate
CID 118462304
ethyl 6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 118462286
1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 20888428
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate (CID 20907828) is methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate is CCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccccc2C(=O)OC)C1.
What is the InChIKey of methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate?
The InChIKey is PILSDAHGLNXIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-26-13-10-16-18(21(31-20(16)15-26)27-11-6-7-12-27)14-24-23(29)25-19-9-5-4-8-17(19)22(28)30-2/h4-9,11-12H,3,10,13-15H2,1-2H3,(H2,24,25,29).
What are the key properties of methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate?
methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate has a molecular weight of 438.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 20907828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).