4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol

C20H16F2N2OS — CID 89278362

IUPAC4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol
SMILESC=C(Nc1nc2c(s1)-c1cccc(O)c1CCC2)c1c(F)cccc1F
InChIInChI=1S/C20H16F2N2OS/c1-11(18-14(21)7-4-8-15(18)22)23-20-24-16-9-2-5-12-13(19(16)26-20)6-3-10-17(12)25/h3-4,6-8,10,25H,1-2,5,9H2,(H,23,24)
InChIKeyJCPHKUUAQORIPH-UHFFFAOYSA-N
MW370.42 g/mol
LogP5.37
Rot. Bonds3

About 4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol

4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol (PubChem CID 89278362) has the molecular formula C20H16F2N2OS and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol
PubChem CID89278362
Molecular FormulaC20H16F2N2OS
Molecular Weight370.42 g/mol
Exact Mass370.10
IUPAC Name4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol
SMILESC=C(Nc1nc2c(s1)-c1cccc(O)c1CCC2)c1c(F)cccc1F
InChIInChI=1S/C20H16F2N2OS/c1-11(18-14(21)7-4-8-15(18)22)23-20-24-16-9-2-5-12-13(19(16)26-20)6-3-10-17(12)25/h3-4,6-8,10,25H,1-2,5,9H2,(H,23,24)
InChIKeyJCPHKUUAQORIPH-UHFFFAOYSA-N
XLogP5.37
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.42
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol 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

2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide;3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
CID 157144493
2,6-difluoro-N-(12-iodo-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)benzamide;2,6-difluoro-N-(3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl)benzamide
CID 161119929
N-[(2,6-difluorophenyl)methyl]-11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-amine
CID 59737977
2-chloro-6-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 7948491
N-(11-methoxy-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)-5-methylpyridine-3-carboxamide
CID 89278363
N-(2,6-difluorophenyl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaene-4-carboxamide
CID 59737931
1-[8-(2-chloro-3-fluorophenyl)-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]-3-propan-2-ylurea
CID 24876933
1-(2-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea
CID 90625544
2-(2,6-difluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62079484
3-(2,6-difluorophenyl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 55652063
N-[1-[3-fluoro-2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 142126995
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol (CID 89278362) is 4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol is C=C(Nc1nc2c(s1)-c1cccc(O)c1CCC2)c1c(F)cccc1F.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol?
The InChIKey is JCPHKUUAQORIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2OS/c1-11(18-14(21)7-4-8-15(18)22)23-20-24-16-9-2-5-12-13(19(16)26-20)6-3-10-17(12)25/h3-4,6-8,10,25H,1-2,5,9H2,(H,23,24).
What are the key properties of 4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol?
4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol has a molecular weight of 370.42 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-difluorophenyl)ethenylamino]-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-11-ol is sourced from PubChem (CID 89278362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).