1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea

C18H17ClN2O2S — CID 100727077

IUPAC1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea
SMILESO=C(NCc1ccc(Cl)cc1)NC[C@H](O)c1csc2ccccc12
InChIInChI=1S/C18H17ClN2O2S/c19-13-7-5-12(6-8-13)9-20-18(23)21-10-16(22)15-11-24-17-4-2-1-3-14(15)17/h1-8,11,16,22H,9-10H2,(H2,20,21,23)/t16-/m0/s1
InChIKeyLTOMTCQXFWDVOV-INIZCTEOSA-N
MW360.87 g/mol
LogP4.09
Rot. Bonds5

About 1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea

1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea (PubChem CID 100727077) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is 1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea
PubChem CID100727077
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC Name1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea
SMILESO=C(NCc1ccc(Cl)cc1)NC[C@H](O)c1csc2ccccc12
InChIInChI=1S/C18H17ClN2O2S/c19-13-7-5-12(6-8-13)9-20-18(23)21-10-16(22)15-11-24-17-4-2-1-3-14(15)17/h1-8,11,16,22H,9-10H2,(H2,20,21,23)/t16-/m0/s1
InChIKeyLTOMTCQXFWDVOV-INIZCTEOSA-N
XLogP4.09
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2-naphthalen-1-ylethyl)urea
CID 90497488
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-(4-chlorophenoxy)acetamide
CID 100724869
1-[(4-chlorophenyl)methyl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]urea
CID 95983552
1-[(4-chlorophenyl)methyl]-3-(2-hydroxy-2-thiophen-2-ylethyl)urea
CID 71782525
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(3-chlorophenyl)propanamide
CID 121179489
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-chloro-6-fluorobenzamide
CID 100724722
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 100724458
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]furan-2-carboxamide
CID 100724264
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-thiophen-3-ylacetamide
CID 121179488
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-phenylmethoxyacetamide
CID 121179497

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea?
The IUPAC name of 1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea (CID 100727077) is 1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea?
The canonical SMILES for 1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea is O=C(NCc1ccc(Cl)cc1)NC[C@H](O)c1csc2ccccc12.
What is the InChIKey of 1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea?
The InChIKey is LTOMTCQXFWDVOV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c19-13-7-5-12(6-8-13)9-20-18(23)21-10-16(22)15-11-24-17-4-2-1-3-14(15)17/h1-8,11,16,22H,9-10H2,(H2,20,21,23)/t16-/m0/s1.
What are the key properties of 1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea?
1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea has a molecular weight of 360.87 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-[(4-chlorophenyl)methyl]urea is sourced from PubChem (CID 100727077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).