N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine

C25H32ClFN6OS2 — CID 143192584

IUPACN-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine
SMILESCC.CCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12.CS(=O)CCCN
InChIInChI=1S/C19H15ClFN5S.C4H11NOS.C2H6/c1-2-26-15-6-4-11-16-18(25-10-3-5-14(21)13(20)7-10)22-9-23-19(16)27-17(11)12(15)8-24-26;1-7(6)4-2-3-5;1-2/h3,5,7-9H,2,4,6H2,1H3,(H,22,23,25);2-5H2,1H3;1-2H3
InChIKeyFVRAGBBCVSZSRA-UHFFFAOYSA-N
MW551.16 g/mol
LogP5.95
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine

N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine (PubChem CID 143192584) has the molecular formula C25H32ClFN6OS2 and a molecular weight of 551.16 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine
PubChem CID143192584
Molecular FormulaC25H32ClFN6OS2
Molecular Weight551.16 g/mol
Exact Mass550.18
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine
SMILESCC.CCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12.CS(=O)CCCN
InChIInChI=1S/C19H15ClFN5S.C4H11NOS.C2H6/c1-2-26-15-6-4-11-16-18(25-10-3-5-14(21)13(20)7-10)22-9-23-19(16)27-17(11)12(15)8-24-26;1-7(6)4-2-3-5;1-2/h3,5,7-9H,2,4,6H2,1H3,(H,22,23,25);2-5H2,1H3;1-2H3
InChIKeyFVRAGBBCVSZSRA-UHFFFAOYSA-N
XLogP5.95
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.16
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 143192525
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-pyrrolidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
CID 58346409
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[[(2S)-oxiran-2-yl]methyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
CID 58346579
4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one
CID 67273682
N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346786
2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-N-[4-(methylamino)phenyl]acetamide
CID 58346508
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[2-(2-methoxyethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
CID 58346696
2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-4-yl]ethyl methanesulfonate;2-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethyl methanesulfonate
CID 158741793
N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
CID 143192547
[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone
CID 58774614
(2R)-1-[11-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]-3-(dimethylamino)propan-2-ol;2,2,2-trifluoroacetic acid
CID 67313423
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine (CID 143192584) is N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine is CC.CCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(F)c(Cl)c3)c12.CS(=O)CCCN.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine?
The InChIKey is FVRAGBBCVSZSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5S.C4H11NOS.C2H6/c1-2-26-15-6-4-11-16-18(25-10-3-5-14(21)13(20)7-10)22-9-23-19(16)27-17(11)12(15)8-24-26;1-7(6)4-2-3-5;1-2/h3,5,7-9H,2,4,6H2,1H3,(H,22,23,25);2-5H2,1H3;1-2H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine?
N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine has a molecular weight of 551.16 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine is sourced from PubChem (CID 143192584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).