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

C17H18N2O2S2 — CID 99980781

IUPAC1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea
SMILESC[C@](O)(CNC(=O)NCc1cccs1)c1cc2ccccc2s1
InChIInChI=1S/C17H18N2O2S2/c1-17(21,15-9-12-5-2-3-7-14(12)23-15)11-19-16(20)18-10-13-6-4-8-22-13/h2-9,21H,10-11H2,1H3,(H2,18,19,20)/t17-/m0/s1
InChIKeyYQPHRYZVSDSWAD-KRWDZBQOSA-N
MW346.48 g/mol
LogP3.67
Rot. Bonds5

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

1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 99980781) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID99980781
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea
SMILESC[C@](O)(CNC(=O)NCc1cccs1)c1cc2ccccc2s1
InChIInChI=1S/C17H18N2O2S2/c1-17(21,15-9-12-5-2-3-7-14(12)23-15)11-19-16(20)18-10-13-6-4-8-22-13/h2-9,21H,10-11H2,1H3,(H2,18,19,20)/t17-/m0/s1
InChIKeyYQPHRYZVSDSWAD-KRWDZBQOSA-N
XLogP3.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea (CID 99980781) is 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea is C[C@](O)(CNC(=O)NCc1cccs1)c1cc2ccccc2s1.
What is the InChIKey of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is YQPHRYZVSDSWAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-17(21,15-9-12-5-2-3-7-14(12)23-15)11-19-16(20)18-10-13-6-4-8-22-13/h2-9,21H,10-11H2,1H3,(H2,18,19,20)/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea?
1-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 346.48 g/mol, XLogP of 3.67, 5 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-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 99980781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).