1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea

C26H23ClN4OS — CID 22462541

IUPAC1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea
SMILESCN1CC=C(c2csc3ccc(NC(=O)Nc4ccc(-c5ccncc5)c(Cl)c4)cc23)CC1
InChIInChI=1S/C26H23ClN4OS/c1-31-12-8-18(9-13-31)23-16-33-25-5-3-19(14-22(23)25)29-26(32)30-20-2-4-21(24(27)15-20)17-6-10-28-11-7-17/h2-8,10-11,14-16H,9,12-13H2,1H3,(H2,29,30,32)
InChIKeyYATONERYAPXRNS-UHFFFAOYSA-N
MW475.02 g/mol
LogP6.98
Rot. Bonds4

About 1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea

1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea (PubChem CID 22462541) has the molecular formula C26H23ClN4OS and a molecular weight of 475.02 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea
PubChem CID22462541
Molecular FormulaC26H23ClN4OS
Molecular Weight475.02 g/mol
Exact Mass474.13
IUPAC Name1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea
SMILESCN1CC=C(c2csc3ccc(NC(=O)Nc4ccc(-c5ccncc5)c(Cl)c4)cc23)CC1
InChIInChI=1S/C26H23ClN4OS/c1-31-12-8-18(9-13-31)23-16-33-25-5-3-19(14-22(23)25)29-26(32)30-20-2-4-21(24(27)15-20)17-6-10-28-11-7-17/h2-8,10-11,14-16H,9,12-13H2,1H3,(H2,29,30,32)
InChIKeyYATONERYAPXRNS-UHFFFAOYSA-N
XLogP6.98
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.02
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea?
The IUPAC name of 1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea (CID 22462541) is 1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea?
The canonical SMILES for 1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea is CN1CC=C(c2csc3ccc(NC(=O)Nc4ccc(-c5ccncc5)c(Cl)c4)cc23)CC1.
What is the InChIKey of 1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea?
The InChIKey is YATONERYAPXRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4OS/c1-31-12-8-18(9-13-31)23-16-33-25-5-3-19(14-22(23)25)29-26(32)30-20-2-4-21(24(27)15-20)17-6-10-28-11-7-17/h2-8,10-11,14-16H,9,12-13H2,1H3,(H2,29,30,32).
What are the key properties of 1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea?
1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea has a molecular weight of 475.02 g/mol, XLogP of 6.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridin-4-ylphenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophen-5-yl]urea is sourced from PubChem (CID 22462541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).