1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea

C24H20ClN7O2S — CID 151325265

IUPAC1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C24H20ClN7O2S/c25-18-3-1-2-4-19(18)30-24(33)29-16-7-5-15(6-8-16)20-17(13-26)23(32-9-11-34-12-10-32)35-21(20)22-27-14-28-31-22/h1-8,14H,9-12H2,(H,27,28,31)(H2,29,30,33)
InChIKeyOHHJTGRTQJGKLY-UHFFFAOYSA-N
MW505.99 g/mol
LogP5.21
Rot. Bonds5

About 1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea

1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea (PubChem CID 151325265) has the molecular formula C24H20ClN7O2S and a molecular weight of 505.99 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea
PubChem CID151325265
Molecular FormulaC24H20ClN7O2S
Molecular Weight505.99 g/mol
Exact Mass505.11
IUPAC Name1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C24H20ClN7O2S/c25-18-3-1-2-4-19(18)30-24(33)29-16-7-5-15(6-8-16)20-17(13-26)23(32-9-11-34-12-10-32)35-21(20)22-27-14-28-31-22/h1-8,14H,9-12H2,(H,27,28,31)(H2,29,30,33)
InChIKeyOHHJTGRTQJGKLY-UHFFFAOYSA-N
XLogP5.21
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.99
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea (CID 151325265) is 1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea is N#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea?
The InChIKey is OHHJTGRTQJGKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O2S/c25-18-3-1-2-4-19(18)30-24(33)29-16-7-5-15(6-8-16)20-17(13-26)23(32-9-11-34-12-10-32)35-21(20)22-27-14-28-31-22/h1-8,14H,9-12H2,(H,27,28,31)(H2,29,30,33).
What are the key properties of 1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea?
1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea has a molecular weight of 505.99 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]urea is sourced from PubChem (CID 151325265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).