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

C19H20N2O3S — CID 121179687

IUPAC1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NCC(O)c2csc3ccccc23)cc1
InChIInChI=1S/C19H20N2O3S/c1-2-24-14-9-7-13(8-10-14)21-19(23)20-11-17(22)16-12-25-18-6-4-3-5-15(16)18/h3-10,12,17,22H,2,11H2,1H3,(H2,20,21,23)
InChIKeyYEMSTBCUWNLQMU-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.16
Rot. Bonds6

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

1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea (PubChem CID 121179687) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea
PubChem CID121179687
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)NCC(O)c2csc3ccccc23)cc1
InChIInChI=1S/C19H20N2O3S/c1-2-24-14-9-7-13(8-10-14)21-19(23)20-11-17(22)16-12-25-18-6-4-3-5-15(16)18/h3-10,12,17,22H,2,11H2,1H3,(H2,20,21,23)
InChIKeyYEMSTBCUWNLQMU-UHFFFAOYSA-N
XLogP4.16
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxyphenyl)-3-[(2S)-2-hydroxy-2-phenylethyl]urea
CID 95157706
N'-(4-acetamidophenyl)-N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]oxamide
CID 121179642
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-(4-chlorophenoxy)acetamide
CID 100724869
1-(4-ethoxyphenyl)-3-[(2R)-2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]urea
CID 95367109
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
3-[(4-ethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167760
1-(2,2-dimethoxyethyl)-3-(4-ethoxyphenyl)urea
CID 3823271
1-(4-ethoxyphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111430929
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-N'-(3-chloro-4-methylphenyl)oxamide
CID 100726740
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 100724458
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(2-fluorophenyl)propanamide
CID 100725327
1-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea
CID 99980812

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea (CID 121179687) is 1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)NCC(O)c2csc3ccccc23)cc1.
What is the InChIKey of 1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea?
The InChIKey is YEMSTBCUWNLQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-2-24-14-9-7-13(8-10-14)21-19(23)20-11-17(22)16-12-25-18-6-4-3-5-15(16)18/h3-10,12,17,22H,2,11H2,1H3,(H2,20,21,23).
What are the key properties of 1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea?
1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea has a molecular weight of 356.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 121179687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).