1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea

C26H34N4O2S — CID 92689136

IUPAC1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](CCC(C)C)c2c(-n3cccc3)sc3c2CCN(C)C3)cc1
InChIInChI=1S/C26H34N4O2S/c1-18(2)7-12-22(28-26(31)27-19-8-10-20(32-4)11-9-19)24-21-13-16-29(3)17-23(21)33-25(24)30-14-5-6-15-30/h5-6,8-11,14-15,18,22H,7,12-13,16-17H2,1-4H3,(H2,27,28,31)/t22-/m0/s1
InChIKeyMAOCLLKCDGFUIZ-QFIPXVFZSA-N
MW466.65 g/mol
LogP5.83
Rot. Bonds8

About 1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea

1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea (PubChem CID 92689136) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea
PubChem CID92689136
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Name1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](CCC(C)C)c2c(-n3cccc3)sc3c2CCN(C)C3)cc1
InChIInChI=1S/C26H34N4O2S/c1-18(2)7-12-22(28-26(31)27-19-8-10-20(32-4)11-9-19)24-21-13-16-29(3)17-23(21)33-25(24)30-14-5-6-15-30/h5-6,8-11,14-15,18,22H,7,12-13,16-17H2,1-4H3,(H2,27,28,31)/t22-/m0/s1
InChIKeyMAOCLLKCDGFUIZ-QFIPXVFZSA-N
XLogP5.83
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea (CID 92689136) is 1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea is COc1ccc(NC(=O)N[C@@H](CCC(C)C)c2c(-n3cccc3)sc3c2CCN(C)C3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea?
The InChIKey is MAOCLLKCDGFUIZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-18(2)7-12-22(28-26(31)27-19-8-10-20(32-4)11-9-19)24-21-13-16-29(3)17-23(21)33-25(24)30-14-5-6-15-30/h5-6,8-11,14-15,18,22H,7,12-13,16-17H2,1-4H3,(H2,27,28,31)/t22-/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea?
1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea has a molecular weight of 466.65 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea is sourced from PubChem (CID 92689136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).