3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea

C17H22N2O2S — CID 97061097

IUPAC3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea
SMILESCN(C[C@H](O)C1CC1)C(=O)NCCc1csc2ccccc12
InChIInChI=1S/C17H22N2O2S/c1-19(10-15(20)12-6-7-12)17(21)18-9-8-13-11-22-16-5-3-2-4-14(13)16/h2-5,11-12,15,20H,6-10H2,1H3,(H,18,21)/t15-/m0/s1
InChIKeyDGJDZHXCSIXHRQ-HNNXBMFYSA-N
MW318.44 g/mol
LogP2.86
Rot. Bonds6

About 3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea

3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea (PubChem CID 97061097) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea
PubChem CID97061097
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea
SMILESCN(C[C@H](O)C1CC1)C(=O)NCCc1csc2ccccc12
InChIInChI=1S/C17H22N2O2S/c1-19(10-15(20)12-6-7-12)17(21)18-9-8-13-11-22-16-5-3-2-4-14(13)16/h2-5,11-12,15,20H,6-10H2,1H3,(H,18,21)/t15-/m0/s1
InChIKeyDGJDZHXCSIXHRQ-HNNXBMFYSA-N
XLogP2.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
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N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide
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N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea?
The IUPAC name of 3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea (CID 97061097) is 3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea.
What is the SMILES notation for 3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea?
The canonical SMILES for 3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea is CN(C[C@H](O)C1CC1)C(=O)NCCc1csc2ccccc12.
What is the InChIKey of 3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea?
The InChIKey is DGJDZHXCSIXHRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-19(10-15(20)12-6-7-12)17(21)18-9-8-13-11-22-16-5-3-2-4-14(13)16/h2-5,11-12,15,20H,6-10H2,1H3,(H,18,21)/t15-/m0/s1.
What are the key properties of 3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea?
3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea has a molecular weight of 318.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea is sourced from PubChem (CID 97061097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).