1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea

C15H17ClN2O3S — CID 95134193

IUPAC1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)N[C@@H](C)c2ccc(Cl)s2)cc1O
InChIInChI=1S/C15H17ClN2O3S/c1-9(13-5-6-14(16)22-13)18-15(20)17-8-10-3-4-12(21-2)11(19)7-10/h3-7,9,19H,8H2,1-2H3,(H2,17,18,20)/t9-/m0/s1
InChIKeyQBURZGTYASEQOO-VIFPVBQESA-N
MW340.83 g/mol
LogP3.68
Rot. Bonds5

About 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea

1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea (PubChem CID 95134193) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
PubChem CID95134193
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)N[C@@H](C)c2ccc(Cl)s2)cc1O
InChIInChI=1S/C15H17ClN2O3S/c1-9(13-5-6-14(16)22-13)18-15(20)17-8-10-3-4-12(21-2)11(19)7-10/h3-7,9,19H,8H2,1-2H3,(H2,17,18,20)/t9-/m0/s1
InChIKeyQBURZGTYASEQOO-VIFPVBQESA-N
XLogP3.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea (CID 95134193) is 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)N[C@@H](C)c2ccc(Cl)s2)cc1O.
What is the InChIKey of 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea?
The InChIKey is QBURZGTYASEQOO-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-9(13-5-6-14(16)22-13)18-15(20)17-8-10-3-4-12(21-2)11(19)7-10/h3-7,9,19H,8H2,1-2H3,(H2,17,18,20)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea?
1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea has a molecular weight of 340.83 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 95134193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).