1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea

C16H23ClN2O2S — CID 138022588

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea
SMILESCC1(C)CC2(CO1)CC(NC(=O)NCCc1ccc(Cl)s1)C2
InChIInChI=1S/C16H23ClN2O2S/c1-15(2)9-16(10-21-15)7-11(8-16)19-14(20)18-6-5-12-3-4-13(17)22-12/h3-4,11H,5-10H2,1-2H3,(H2,18,19,20)
InChIKeyQVIBIPXUSJDIDH-UHFFFAOYSA-N
MW342.89 g/mol
LogP3.59
Rot. Bonds4

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea (PubChem CID 138022588) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea
PubChem CID138022588
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea
SMILESCC1(C)CC2(CO1)CC(NC(=O)NCCc1ccc(Cl)s1)C2
InChIInChI=1S/C16H23ClN2O2S/c1-15(2)9-16(10-21-15)7-11(8-16)19-14(20)18-6-5-12-3-4-13(17)22-12/h3-4,11H,5-10H2,1-2H3,(H2,18,19,20)
InChIKeyQVIBIPXUSJDIDH-UHFFFAOYSA-N
XLogP3.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea with MolForge

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Related Compounds

3-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 106039971
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-(cyclopropylamino)propanamide
CID 114140580
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438324
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735855
1-[4-(5-chlorothiophen-2-yl)butyl]-3-[(3R)-1-methyl-6-oxopiperidin-3-yl]urea
CID 124843699
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
1-[(5-chlorothiophen-2-yl)methyl]-3-(oxolan-3-yl)urea
CID 115758267
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504992
1-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-methylcyclohexane-1-carboxamide
CID 103809476
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 94031387

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea (CID 138022588) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea is CC1(C)CC2(CO1)CC(NC(=O)NCCc1ccc(Cl)s1)C2.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea?
The InChIKey is QVIBIPXUSJDIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c1-15(2)9-16(10-21-15)7-11(8-16)19-14(20)18-6-5-12-3-4-13(17)22-12/h3-4,11H,5-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea has a molecular weight of 342.89 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)urea is sourced from PubChem (CID 138022588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).