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

C25H32N4OS — CID 92689188

IUPAC1-(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
SMILESCC[C@@H](NC(=O)Nc1cc(C)cc(C)c1)c1c(-n2cccc2)sc2c1CCN(CC)C2
InChIInChI=1S/C25H32N4OS/c1-5-21(27-25(30)26-19-14-17(3)13-18(4)15-19)23-20-9-12-28(6-2)16-22(20)31-24(23)29-10-7-8-11-29/h7-8,10-11,13-15,21H,5-6,9,12,16H2,1-4H3,(H2,26,27,30)/t21-/m1/s1
InChIKeySODQEQCBYPCMJR-OAQYLSRUSA-N
MW436.63 g/mol
LogP5.81
Rot. Bonds6

About 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

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 (PubChem CID 92689188) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID92689188
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC Name1-(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
SMILESCC[C@@H](NC(=O)Nc1cc(C)cc(C)c1)c1c(-n2cccc2)sc2c1CCN(CC)C2
InChIInChI=1S/C25H32N4OS/c1-5-21(27-25(30)26-19-14-17(3)13-18(4)15-19)23-20-9-12-28(6-2)16-22(20)31-24(23)29-10-7-8-11-29/h7-8,10-11,13-15,21H,5-6,9,12,16H2,1-4H3,(H2,26,27,30)/t21-/m1/s1
InChIKeySODQEQCBYPCMJR-OAQYLSRUSA-N
XLogP5.81
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](NC(=O)Nc1cc(C)cc(C)c1)c1c(-n2cccc2)sc2c1CCN(CC)C2.
What is the InChIKey of 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?
The InChIKey is SODQEQCBYPCMJR-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-5-21(27-25(30)26-19-14-17(3)13-18(4)15-19)23-20-9-12-28(6-2)16-22(20)31-24(23)29-10-7-8-11-29/h7-8,10-11,13-15,21H,5-6,9,12,16H2,1-4H3,(H2,26,27,30)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 436.63 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92689188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).