1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea

C21H14ClF3N4O2S — CID 151918800

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea
SMILESO=C(Nc1cccc(N2C(=O)CC=Nc3cscc32)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N4O2S/c22-16-5-4-13(9-15(16)21(23,24)25)28-20(31)27-12-2-1-3-14(8-12)29-18-11-32-10-17(18)26-7-6-19(29)30/h1-5,7-11H,6H2,(H2,27,28,31)
InChIKeySWIGIFJUCUDKTI-UHFFFAOYSA-N
MW478.88 g/mol
LogP6.84
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea (PubChem CID 151918800) has the molecular formula C21H14ClF3N4O2S and a molecular weight of 478.88 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea
PubChem CID151918800
Molecular FormulaC21H14ClF3N4O2S
Molecular Weight478.88 g/mol
Exact Mass478.05
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea
SMILESO=C(Nc1cccc(N2C(=O)CC=Nc3cscc32)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N4O2S/c22-16-5-4-13(9-15(16)21(23,24)25)28-20(31)27-12-2-1-3-14(8-12)29-18-11-32-10-17(18)26-7-6-19(29)30/h1-5,7-11H,6H2,(H2,27,28,31)
InChIKeySWIGIFJUCUDKTI-UHFFFAOYSA-N
XLogP6.84
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.88
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea (CID 151918800) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea is O=C(Nc1cccc(N2C(=O)CC=Nc3cscc32)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea?
The InChIKey is SWIGIFJUCUDKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2S/c22-16-5-4-13(9-15(16)21(23,24)25)28-20(31)27-12-2-1-3-14(8-12)29-18-11-32-10-17(18)26-7-6-19(29)30/h1-5,7-11H,6H2,(H2,27,28,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea has a molecular weight of 478.88 g/mol, XLogP of 6.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea is sourced from PubChem (CID 151918800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).