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

C25H22N8O4S — CID 175149441

IUPAC1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIInChI=1S/C25H22N8O4S/c26-12-19-21(22(23-27-14-29-31-23)38-24(19)33-7-9-37-10-8-33)15-1-4-17(5-2-15)30-25(36)32-28-13-16-3-6-18(34)11-20(16)35/h1-6,11,13-14,34-35H,7-10H2,(H,27,29,31)(H2,30,32,36)/b28-13+
InChIKeyGUDCIRHHJGYSEN-XODNFHPESA-N
MW530.57 g/mol
LogP3.48
Rot. Bonds6

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

1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea (PubChem CID 175149441) has the molecular formula C25H22N8O4S and a molecular weight of 530.57 g/mol. Its IUPAC name is 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea
PubChem CID175149441
Molecular FormulaC25H22N8O4S
Molecular Weight530.57 g/mol
Exact Mass530.15
IUPAC Name1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea
SMILESN#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIInChI=1S/C25H22N8O4S/c26-12-19-21(22(23-27-14-29-31-23)38-24(19)33-7-9-37-10-8-33)15-1-4-17(5-2-15)30-25(36)32-28-13-16-3-6-18(34)11-20(16)35/h1-6,11,13-14,34-35H,7-10H2,(H,27,29,31)(H2,30,32,36)/b28-13+
InChIKeyGUDCIRHHJGYSEN-XODNFHPESA-N
XLogP3.48
TPSA171.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea (CID 175149441) is 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea is N#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(NC(=O)N/N=C/c2ccc(O)cc2O)cc1.
What is the InChIKey of 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea?
The InChIKey is GUDCIRHHJGYSEN-XODNFHPESA-N. The full InChI is InChI=1S/C25H22N8O4S/c26-12-19-21(22(23-27-14-29-31-23)38-24(19)33-7-9-37-10-8-33)15-1-4-17(5-2-15)30-25(36)32-28-13-16-3-6-18(34)11-20(16)35/h1-6,11,13-14,34-35H,7-10H2,(H,27,29,31)(H2,30,32,36)/b28-13+.
What are the key properties of 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea?
1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea has a molecular weight of 530.57 g/mol, XLogP of 3.48, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-cyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenyl]-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 175149441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).