1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea

C21H14ClF3N4O2S — CID 122508708

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea
SMILESO=C1CC(c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)=Nc2cscc2N1
InChIInChI=1S/C21H14ClF3N4O2S/c22-15-5-4-13(7-14(15)21(23,24)25)27-20(31)26-12-3-1-2-11(6-12)16-8-19(30)29-18-10-32-9-17(18)28-16/h1-7,9-10H,8H2,(H,29,30)(H2,26,27,31)
InChIKeyWBXOAJPDGQUGPJ-UHFFFAOYSA-N
MW478.88 g/mol
LogP6.53
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea (PubChem CID 122508708) 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-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea
PubChem CID122508708
Molecular FormulaC21H14ClF3N4O2S
Molecular Weight478.88 g/mol
Exact Mass478.05
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea
SMILESO=C1CC(c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)=Nc2cscc2N1
InChIInChI=1S/C21H14ClF3N4O2S/c22-15-5-4-13(7-14(15)21(23,24)25)27-20(31)26-12-3-1-2-11(6-12)16-8-19(30)29-18-10-32-9-17(18)28-16/h1-7,9-10H,8H2,(H,29,30)(H2,26,27,31)
InChIKeyWBXOAJPDGQUGPJ-UHFFFAOYSA-N
XLogP6.53
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.88
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-bis(4-chlorophenyl)-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]acetamide
CID 134229738
3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 122521206
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3H-thieno[3,4-b][1,4]diazepin-5-yl)phenyl]urea
CID 151918800
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-ylanilino)urea
CID 59708654
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[3-[2-(4-aminopyrimidin-5-yl)-1,3-thiazol-4-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 71610747
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-ethynylphenyl)urea
CID 72709540
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 122521203
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-phenylcyclopropyl)urea
CID 113215154

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea (CID 122508708) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea is O=C1CC(c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)=Nc2cscc2N1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea?
The InChIKey is WBXOAJPDGQUGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2S/c22-15-5-4-13(7-14(15)21(23,24)25)27-20(31)26-12-3-1-2-11(6-12)16-8-19(30)29-18-10-32-9-17(18)28-16/h1-7,9-10H,8H2,(H,29,30)(H2,26,27,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea has a molecular weight of 478.88 g/mol, XLogP of 6.53, 3 rotatable bonds, 3 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-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]urea is sourced from PubChem (CID 122508708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).