7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

C19H14ClF3N4O3S — CID 170319879

IUPAC7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(C(F)(F)F)c(Cl)c(SCC(CO)n3ccc4cccnc43)c2[nH]1
InChIInChI=1S/C19H14ClF3N4O3S/c20-13-12(19(21,22)23)6-11-14(25-18(30)26-17(11)29)15(13)31-8-10(7-28)27-5-3-9-2-1-4-24-16(9)27/h1-6,10,28H,7-8H2,(H2,25,26,29,30)
InChIKeyIRDNJVJYJVJESV-UHFFFAOYSA-N
MW470.86 g/mol
LogP3.56
Rot. Bonds5

About 7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 170319879) has the molecular formula C19H14ClF3N4O3S and a molecular weight of 470.86 g/mol. Its IUPAC name is 7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID170319879
Molecular FormulaC19H14ClF3N4O3S
Molecular Weight470.86 g/mol
Exact Mass470.04
IUPAC Name7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(C(F)(F)F)c(Cl)c(SCC(CO)n3ccc4cccnc43)c2[nH]1
InChIInChI=1S/C19H14ClF3N4O3S/c20-13-12(19(21,22)23)6-11-14(25-18(30)26-17(11)29)15(13)31-8-10(7-28)27-5-3-9-2-1-4-24-16(9)27/h1-6,10,28H,7-8H2,(H2,25,26,29,30)
InChIKeyIRDNJVJYJVJESV-UHFFFAOYSA-N
XLogP3.56
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.86
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-8-[(2S)-3-hydroxy-2-(triazol-1-yl)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 169267974
7-chloro-8-[2-(2-oxo-1-pyridinyl)-3-phenylmethoxypropyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 170319883
CID 169267971
CID 169267971
7-(3-chloro-4-fluorophenyl)-8-[(2R)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164542099
7-(4-fluorophenyl)-8-[(2S)-3-hydroxy-2-(methoxymethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164541921
7-(2,4-difluorophenyl)-8-[(2S)-3-hydroxy-2-(2-methoxyethoxy)propyl]sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164541396
7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164541776
3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid
CID 156507181
7-bromo-8-fluoro-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 164904477
8-(3-hydroxy-2-methoxypropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 175797291
6-chloro-7-(5-chloro-2,4-difluorophenyl)-8-(3-hydroxy-2-methylsulfanylpropyl)sulfanyl-1H-quinazoline-2,4-dione
CID 156520097
4-pyrrolo[2,3-b]pyridin-1-yloctan-2-one
CID 11680334

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 170319879) is 7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2cc(C(F)(F)F)c(Cl)c(SCC(CO)n3ccc4cccnc43)c2[nH]1.
What is the InChIKey of 7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is IRDNJVJYJVJESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O3S/c20-13-12(19(21,22)23)6-11-14(25-18(30)26-17(11)29)15(13)31-8-10(7-28)27-5-3-9-2-1-4-24-16(9)27/h1-6,10,28H,7-8H2,(H2,25,26,29,30).
What are the key properties of 7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 470.86 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(3-hydroxy-2-pyrrolo[2,3-b]pyridin-1-ylpropyl)sulfanyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 170319879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).