1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H17F3N4OS — CID 174495174

IUPAC1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)csc12
InChIInChI=1S/C24H17F3N4OS/c1-2-4-15-12-29-22(28)20-19(13-33-21(15)20)14-7-9-17(10-8-14)30-23(32)31-18-6-3-5-16(11-18)24(25,26)27/h3,5-13H,1H3,(H2,28,29)(H2,30,31,32)
InChIKeyGLSBULYJSMJQDL-UHFFFAOYSA-N
MW466.49 g/mol
LogP6.58
Rot. Bonds3

About 1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 174495174) has the molecular formula C24H17F3N4OS and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID174495174
Molecular FormulaC24H17F3N4OS
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC Name1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)csc12
InChIInChI=1S/C24H17F3N4OS/c1-2-4-15-12-29-22(28)20-19(13-33-21(15)20)14-7-9-17(10-8-14)30-23(32)31-18-6-3-5-16(11-18)24(25,26)27/h3,5-13H,1H3,(H2,28,29)(H2,30,31,32)
InChIKeyGLSBULYJSMJQDL-UHFFFAOYSA-N
XLogP6.58
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-amino-7-(2-pyrrolidin-2-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 18451108
1-[4-[4-amino-7-(2-pyridin-4-ylethynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451311
1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451214
tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]carbamate
CID 18451439
[3-[4-amino-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynylamino]methyl hydrogen sulfite
CID 174495283
1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 59823462
1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate
CID 18451440
(2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid
CID 68678886
1-[4-(4-amino-7-thiophen-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451329
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10127473
methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
CID 150476831

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 174495174) is 1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)csc12.
What is the InChIKey of 1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GLSBULYJSMJQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4OS/c1-2-4-15-12-29-22(28)20-19(13-33-21(15)20)14-7-9-17(10-8-14)30-23(32)31-18-6-3-5-16(11-18)24(25,26)27/h3,5-13H,1H3,(H2,28,29)(H2,30,31,32).
What are the key properties of 1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 466.49 g/mol, XLogP of 6.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 174495174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).