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

C28H38N4OS — CID 92689161

IUPAC1-(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
SMILESCCc1ccc(NC(=O)N[C@@H](CCC(C)C)c2c(-n3cccc3)sc3c2CCN(CC)C3)cc1
InChIInChI=1S/C28H38N4OS/c1-5-21-10-12-22(13-11-21)29-28(33)30-24(14-9-20(3)4)26-23-15-18-31(6-2)19-25(23)34-27(26)32-16-7-8-17-32/h7-8,10-13,16-17,20,24H,5-6,9,14-15,18-19H2,1-4H3,(H2,29,30,33)/t24-/m0/s1
InChIKeyMOQBHJKTACHMBQ-DEOSSOPVSA-N
MW478.71 g/mol
LogP6.78
Rot. Bonds9

About 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

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 (PubChem CID 92689161) has the molecular formula C28H38N4OS and a molecular weight of 478.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID92689161
Molecular FormulaC28H38N4OS
Molecular Weight478.71 g/mol
Exact Mass478.28
IUPAC Name1-(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
SMILESCCc1ccc(NC(=O)N[C@@H](CCC(C)C)c2c(-n3cccc3)sc3c2CCN(CC)C3)cc1
InChIInChI=1S/C28H38N4OS/c1-5-21-10-12-22(13-11-21)29-28(33)30-24(14-9-20(3)4)26-23-15-18-31(6-2)19-25(23)34-27(26)32-16-7-8-17-32/h7-8,10-13,16-17,20,24H,5-6,9,14-15,18-19H2,1-4H3,(H2,29,30,33)/t24-/m0/s1
InChIKeyMOQBHJKTACHMBQ-DEOSSOPVSA-N
XLogP6.78
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(NC(=O)N[C@@H](CCC(C)C)c2c(-n3cccc3)sc3c2CCN(CC)C3)cc1.
What is the InChIKey of 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?
The InChIKey is MOQBHJKTACHMBQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38N4OS/c1-5-21-10-12-22(13-11-21)29-28(33)30-24(14-9-20(3)4)26-23-15-18-31(6-2)19-25(23)34-27(26)32-16-7-8-17-32/h7-8,10-13,16-17,20,24H,5-6,9,14-15,18-19H2,1-4H3,(H2,29,30,33)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.71 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92689161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).