8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one

C24H24FN7O3S2 — CID 146468048

IUPAC8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
SMILESC[S@](=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
InChIInChI=1S/C24H24FN7O3S2/c1-37(34)15-4-5-18(16(25)13-15)30-9-6-29(7-10-30)8-11-31-22-21(36-24(31)33)19-14-17(20-3-2-12-35-20)28-32(19)23(26)27-22/h2-5,12-14H,6-11H2,1H3,(H2,26,27)/t37-/m0/s1
InChIKeyKQDCSGYSZSKKBB-QNGWXLTQSA-N
MW541.63 g/mol
LogP2.65
Rot. Bonds6

About 8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one

8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one (PubChem CID 146468048) has the molecular formula C24H24FN7O3S2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one.

Molecular Properties

Compound Name8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
PubChem CID146468048
Molecular FormulaC24H24FN7O3S2
Molecular Weight541.63 g/mol
Exact Mass541.14
IUPAC Name8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
SMILESC[S@](=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1
InChIInChI=1S/C24H24FN7O3S2/c1-37(34)15-4-5-18(16(25)13-15)30-9-6-29(7-10-30)8-11-31-22-21(36-24(31)33)19-14-17(20-3-2-12-35-20)28-32(19)23(26)27-22/h2-5,12-14H,6-11H2,1H3,(H2,26,27)/t37-/m0/s1
InChIKeyKQDCSGYSZSKKBB-QNGWXLTQSA-N
XLogP2.65
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one with MolForge

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Related Compounds

5-amino-3-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methylpyrazolo[5,1-f]purin-2-one
CID 146467530
5-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-2,4-difluoro-N-(2-methylsulfinylethyl)benzamide
CID 146467781
8-amino-5-[2-[4-[2-fluoro-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxyphenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
CID 146467834
4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-3-fluoro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
CID 146468649
4-[4-[2-[8-amino-11-(furan-2-yl)-4-oxo-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-5-yl]ethyl]piperazin-1-yl]-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
CID 146467874
8-amino-5-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one
CID 146467345
7-amino-10-[2-[4-[2,4-difluoro-5-(3-methylsulfinylpropoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 135346849
2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-2-methylpropanal
CID 167074277
7-amino-10-[2-[4-[2-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 135346795
3-[2-[4-[2-fluoro-4-(2-methylsulfinylethoxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
CID 146467631
7-amino-10-[2-[4-[4-(3-amino-2-hydroxypropoxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 166802537
7-amino-10-[2-[4-[2-fluoro-4-(2-piperazin-1-ylethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-11-one
CID 139465499

Frequently Asked Questions

What is the IUPAC name of 8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?
The IUPAC name of 8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one (CID 146468048) is 8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one.
What is the SMILES notation for 8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?
The canonical SMILES for 8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one is C[S@](=O)c1ccc(N2CCN(CCn3c(=O)sc4c3nc(N)n3nc(-c5ccco5)cc43)CC2)c(F)c1.
What is the InChIKey of 8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?
The InChIKey is KQDCSGYSZSKKBB-QNGWXLTQSA-N. The full InChI is InChI=1S/C24H24FN7O3S2/c1-37(34)15-4-5-18(16(25)13-15)30-9-6-29(7-10-30)8-11-31-22-21(36-24(31)33)19-14-17(20-3-2-12-35-20)28-32(19)23(26)27-22/h2-5,12-14H,6-11H2,1H3,(H2,26,27)/t37-/m0/s1.
What are the key properties of 8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one?
8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one has a molecular weight of 541.63 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-[2-[4-[2-fluoro-4-[(S)-methylsulfinyl]phenyl]piperazin-1-yl]ethyl]-11-(furan-2-yl)-3-thia-5,7,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),7,10-tetraen-4-one is sourced from PubChem (CID 146468048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).