1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea

C13H19ClN2O3S — CID 110019235

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea
SMILESCOC1(CNC(=O)NCC(O)c2ccc(Cl)s2)CCC1
InChIInChI=1S/C13H19ClN2O3S/c1-19-13(5-2-6-13)8-16-12(18)15-7-9(17)10-3-4-11(14)20-10/h3-4,9,17H,2,5-8H2,1H3,(H2,15,16,18)
InChIKeyCPUUGXZHESKXNZ-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.30
Rot. Bonds6

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea (PubChem CID 110019235) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea
PubChem CID110019235
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea
SMILESCOC1(CNC(=O)NCC(O)c2ccc(Cl)s2)CCC1
InChIInChI=1S/C13H19ClN2O3S/c1-19-13(5-2-6-13)8-16-12(18)15-7-9(17)10-3-4-11(14)20-10/h3-4,9,17H,2,5-8H2,1H3,(H2,15,16,18)
InChIKeyCPUUGXZHESKXNZ-UHFFFAOYSA-N
XLogP2.30
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea (CID 110019235) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea is COC1(CNC(=O)NCC(O)c2ccc(Cl)s2)CCC1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea?
The InChIKey is CPUUGXZHESKXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-19-13(5-2-6-13)8-16-12(18)15-7-9(17)10-3-4-11(14)20-10/h3-4,9,17H,2,5-8H2,1H3,(H2,15,16,18).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea has a molecular weight of 318.83 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(1-methoxycyclobutyl)methyl]urea is sourced from PubChem (CID 110019235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).