1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea

C15H18ClN3O2S — CID 99856958

IUPAC1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea
SMILESCOc1cnccc1[C@@H](C)NC(=O)N[C@H](C)c1ccc(Cl)s1
InChIInChI=1S/C15H18ClN3O2S/c1-9(11-6-7-17-8-12(11)21-3)18-15(20)19-10(2)13-4-5-14(16)22-13/h4-10H,1-3H3,(H2,18,19,20)/t9-,10-/m1/s1
InChIKeyVAFBUTBSLAVKAP-NXEZZACHSA-N
MW339.85 g/mol
LogP3.93
Rot. Bonds5

About 1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea

1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea (PubChem CID 99856958) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea
PubChem CID99856958
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea
SMILESCOc1cnccc1[C@@H](C)NC(=O)N[C@H](C)c1ccc(Cl)s1
InChIInChI=1S/C15H18ClN3O2S/c1-9(11-6-7-17-8-12(11)21-3)18-15(20)19-10(2)13-4-5-14(16)22-13/h4-10H,1-3H3,(H2,18,19,20)/t9-,10-/m1/s1
InChIKeyVAFBUTBSLAVKAP-NXEZZACHSA-N
XLogP3.93
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea?
The IUPAC name of 1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea (CID 99856958) is 1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea.
What is the SMILES notation for 1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea?
The canonical SMILES for 1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea is COc1cnccc1[C@@H](C)NC(=O)N[C@H](C)c1ccc(Cl)s1.
What is the InChIKey of 1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea?
The InChIKey is VAFBUTBSLAVKAP-NXEZZACHSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-9(11-6-7-17-8-12(11)21-3)18-15(20)19-10(2)13-4-5-14(16)22-13/h4-10H,1-3H3,(H2,18,19,20)/t9-,10-/m1/s1.
What are the key properties of 1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea?
1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea has a molecular weight of 339.85 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea is sourced from PubChem (CID 99856958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).