9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile

C20H18F2N4O3S — CID 46941230

IUPAC9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile
SMILESN#Cc1sc2c(c1O)c(=O)c1ccc(N3CCNCC3)c(OC(F)F)c1n2C1CC1
InChIInChI=1S/C20H18F2N4O3S/c21-20(22)29-18-12(25-7-5-24-6-8-25)4-3-11-15(18)26(10-1-2-10)19-14(16(11)27)17(28)13(9-23)30-19/h3-4,10,20,24,28H,1-2,5-8H2
InChIKeyLTNMJTLTXYOCIN-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.14
Rot. Bonds4

About 9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile

9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile (PubChem CID 46941230) has the molecular formula C20H18F2N4O3S and a molecular weight of 432.45 g/mol. Its IUPAC name is 9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile.

Molecular Properties

Compound Name9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile
PubChem CID46941230
Molecular FormulaC20H18F2N4O3S
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC Name9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile
SMILESN#Cc1sc2c(c1O)c(=O)c1ccc(N3CCNCC3)c(OC(F)F)c1n2C1CC1
InChIInChI=1S/C20H18F2N4O3S/c21-20(22)29-18-12(25-7-5-24-6-8-25)4-3-11-15(18)26(10-1-2-10)19-14(16(11)27)17(28)13(9-23)30-19/h3-4,10,20,24,28H,1-2,5-8H2
InChIKeyLTNMJTLTXYOCIN-UHFFFAOYSA-N
XLogP3.14
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze 9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile 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

9-cyclopropyl-6,7-difluoro-3-hydroxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile
CID 19365026
1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide
CID 46939997
9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile
CID 46939998
9-cyclopropyl-6-fluoro-3-hydroxy-7-piperazin-1-ylthieno[2,3-b]quinolin-4-one
CID 66718445
7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-8-(difluoromethoxy)-6-fluoro-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 24959485
1-cyclopropyl-8-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride
CID 169436318
9-cyclopropyl-8-methoxy-7-[4-(piperazin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 58426908
5-(9-cyclopropyl-8-methoxy-3,4-dioxo-[1,2]thiazolo[5,4-b]quinolin-7-yl)pyridine-3-carbonitrile
CID 11997117
9-cyclopropyl-6,8-difluoro-7-piperazin-1-yl-[1,2]oxazolo[5,4-b]quinoline-3,4-dione
CID 21294353
6-chloro-5-cyclopropyl-8-fluoro-1-hydroxy-7-piperazin-1-yl-2H-benzo[b][1,6]naphthyridine-3,10-dione
CID 139810426
9-cyclopropyl-6,7-difluoro-3-hydroxy-2-methylthieno[2,3-b]quinolin-4-one
CID 58092837
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylic acid
CID 67272284

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile?
The IUPAC name of 9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile (CID 46941230) is 9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile.
What is the SMILES notation for 9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile?
The canonical SMILES for 9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile is N#Cc1sc2c(c1O)c(=O)c1ccc(N3CCNCC3)c(OC(F)F)c1n2C1CC1.
What is the InChIKey of 9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile?
The InChIKey is LTNMJTLTXYOCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3S/c21-20(22)29-18-12(25-7-5-24-6-8-25)4-3-11-15(18)26(10-1-2-10)19-14(16(11)27)17(28)13(9-23)30-19/h3-4,10,20,24,28H,1-2,5-8H2.
What are the key properties of 9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile?
9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile has a molecular weight of 432.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile is sourced from PubChem (CID 46941230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).