1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea

C20H22N2O3S — CID 99980812

IUPAC1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NC[C@@](C)(O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-25-16-10-8-15(9-11-16)22-19(23)21-13-20(2,24)18-12-14-6-4-5-7-17(14)26-18/h4-12,24H,3,13H2,1-2H3,(H2,21,22,23)/t20-/m1/s1
InChIKeyHSPCITDZZFDNKT-HXUWFJFHSA-N
MW370.47 g/mol
LogP4.33
Rot. Bonds6

About 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea

1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea (PubChem CID 99980812) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea
PubChem CID99980812
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NC[C@@](C)(O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-25-16-10-8-15(9-11-16)22-19(23)21-13-20(2,24)18-12-14-6-4-5-7-17(14)26-18/h4-12,24H,3,13H2,1-2H3,(H2,21,22,23)/t20-/m1/s1
InChIKeyHSPCITDZZFDNKT-HXUWFJFHSA-N
XLogP4.33
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 86263942
1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(3-phenylpropyl)urea
CID 99980805
1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-[(4-fluorophenyl)methyl]urea
CID 99980785
1-[2-(3-chlorophenyl)-2-methoxypropyl]-3-(4-ethoxyphenyl)urea
CID 90600200
1-(2-cyclopropyl-2-hydroxypropyl)-3-(4-ethoxyphenyl)urea
CID 52992812
1-(4-ethoxyphenyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213639
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-naphthalen-2-ylurea
CID 111442867
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea
CID 90497922
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 99980052
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-cyclopentyloxamide
CID 99980583
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-pyridin-3-yloxamide
CID 86264037

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea (CID 99980812) is 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)NC[C@@](C)(O)c2cc3ccccc3s2)cc1.
What is the InChIKey of 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea?
The InChIKey is HSPCITDZZFDNKT-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-25-16-10-8-15(9-11-16)22-19(23)21-13-20(2,24)18-12-14-6-4-5-7-17(14)26-18/h4-12,24H,3,13H2,1-2H3,(H2,21,22,23)/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea?
1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea has a molecular weight of 370.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 99980812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).