1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea

C15H20N2O3S — CID 99980743

IUPAC1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NC[C@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C15H20N2O3S/c1-15(19,10-17-14(18)16-7-8-20-2)13-9-11-5-3-4-6-12(11)21-13/h3-6,9,19H,7-8,10H2,1-2H3,(H2,16,17,18)/t15-/m0/s1
InChIKeyJXCHKPHVCNPXSD-HNNXBMFYSA-N
MW308.40 g/mol
LogP2.05
Rot. Bonds6

About 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea

1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea (PubChem CID 99980743) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea
PubChem CID99980743
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NC[C@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C15H20N2O3S/c1-15(19,10-17-14(18)16-7-8-20-2)13-9-11-5-3-4-6-12(11)21-13/h3-6,9,19H,7-8,10H2,1-2H3,(H2,16,17,18)/t15-/m0/s1
InChIKeyJXCHKPHVCNPXSD-HNNXBMFYSA-N
XLogP2.05
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea (CID 99980743) is 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NC[C@](C)(O)c1cc2ccccc2s1.
What is the InChIKey of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea?
The InChIKey is JXCHKPHVCNPXSD-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(19,10-17-14(18)16-7-8-20-2)13-9-11-5-3-4-6-12(11)21-13/h3-6,9,19H,7-8,10H2,1-2H3,(H2,16,17,18)/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea?
1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea has a molecular weight of 308.40 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 99980743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).