1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea

C24H22N2O2S — CID 91630942

IUPAC1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea
SMILESO=C(NCC(O)c1csc2ccccc12)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22N2O2S/c27-21(20-16-29-22-14-8-7-13-19(20)22)15-25-24(28)26-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16,21,23,27H,15H2,(H2,25,26,28)
InChIKeyLUPXRAQJINHHJY-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.02
Rot. Bonds6

About 1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea

1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea (PubChem CID 91630942) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea
PubChem CID91630942
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea
SMILESO=C(NCC(O)c1csc2ccccc12)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22N2O2S/c27-21(20-16-29-22-14-8-7-13-19(20)22)15-25-24(28)26-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16,21,23,27H,15H2,(H2,25,26,28)
InChIKeyLUPXRAQJINHHJY-UHFFFAOYSA-N
XLogP5.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea?
The IUPAC name of 1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea (CID 91630942) is 1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea is O=C(NCC(O)c1csc2ccccc12)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea?
The InChIKey is LUPXRAQJINHHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c27-21(20-16-29-22-14-8-7-13-19(20)22)15-25-24(28)26-23(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16,21,23,27H,15H2,(H2,25,26,28).
What are the key properties of 1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea?
1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea has a molecular weight of 402.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]urea is sourced from PubChem (CID 91630942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).