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

C26H33ClN4OS — CID 92689135

IUPAC1-(5-chloro-2-methylphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)N[C@@H](CCC(C)C)c1c(-n2cccc2)sc2c1CCN(C)C2
InChIInChI=1S/C26H33ClN4OS/c1-17(2)7-10-21(28-26(32)29-22-15-19(27)9-8-18(22)3)24-20-11-14-30(4)16-23(20)33-25(24)31-12-5-6-13-31/h5-6,8-9,12-13,15,17,21H,7,10-11,14,16H2,1-4H3,(H2,28,29,32)/t21-/m0/s1
InChIKeyXLUIAQNQOMKVGJ-NRFANRHFSA-N
MW485.10 g/mol
LogP6.79
Rot. Bonds7

About 1-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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 92689135) has the molecular formula C26H33ClN4OS and a molecular weight of 485.10 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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 CID92689135
Molecular FormulaC26H33ClN4OS
Molecular Weight485.10 g/mol
Exact Mass484.21
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)N[C@@H](CCC(C)C)c1c(-n2cccc2)sc2c1CCN(C)C2
InChIInChI=1S/C26H33ClN4OS/c1-17(2)7-10-21(28-26(32)29-22-15-19(27)9-8-18(22)3)24-20-11-14-30(4)16-23(20)33-25(24)31-12-5-6-13-31/h5-6,8-9,12-13,15,17,21H,7,10-11,14,16H2,1-4H3,(H2,28,29,32)/t21-/m0/s1
InChIKeyXLUIAQNQOMKVGJ-NRFANRHFSA-N
XLogP6.79
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.10
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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 92689135) is 1-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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 Cc1ccc(Cl)cc1NC(=O)N[C@@H](CCC(C)C)c1c(-n2cccc2)sc2c1CCN(C)C2.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-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 XLUIAQNQOMKVGJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33ClN4OS/c1-17(2)7-10-21(28-26(32)29-22-15-19(27)9-8-18(22)3)24-20-11-14-30(4)16-23(20)33-25(24)31-12-5-6-13-31/h5-6,8-9,12-13,15,17,21H,7,10-11,14,16H2,1-4H3,(H2,28,29,32)/t21-/m0/s1.
What are the key properties of 1-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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 485.10 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-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 92689135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).