propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate

C26H25BrN4O3S — CID 23825196

IUPACpropan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate
SMILESCc1nc2c(c(C)c1C)C(=O)N1C(N)=C(C#N)C(c3ccc(Br)cc3)C(C(=O)OC(C)C)=C1CS2
InChIInChI=1S/C26H25BrN4O3S/c1-12(2)34-26(33)22-19-11-35-24-20(14(4)13(3)15(5)30-24)25(32)31(19)23(29)18(10-28)21(22)16-6-8-17(27)9-7-16/h6-9,12,21H,11,29H2,1-5H3
InChIKeyZPDHPKLRFJIRBR-UHFFFAOYSA-N
MW553.48 g/mol
LogP5.01
Rot. Bonds3

About propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate

propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate (PubChem CID 23825196) has the molecular formula C26H25BrN4O3S and a molecular weight of 553.48 g/mol. Its IUPAC name is propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate
PubChem CID23825196
Molecular FormulaC26H25BrN4O3S
Molecular Weight553.48 g/mol
Exact Mass552.08
IUPAC Namepropan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate
SMILESCc1nc2c(c(C)c1C)C(=O)N1C(N)=C(C#N)C(c3ccc(Br)cc3)C(C(=O)OC(C)C)=C1CS2
InChIInChI=1S/C26H25BrN4O3S/c1-12(2)34-26(33)22-19-11-35-24-20(14(4)13(3)15(5)30-24)25(32)31(19)23(29)18(10-28)21(22)16-6-8-17(27)9-7-16/h6-9,12,21H,11,29H2,1-5H3
InChIKeyZPDHPKLRFJIRBR-UHFFFAOYSA-N
XLogP5.01
TPSA109.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate 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

ethyl 15-amino-14-cyano-13-(4-methoxyphenyl)-4,6-dimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate
CID 23769877
ethyl 15-amino-13-(4-chlorophenyl)-14-cyano-2-oxo-6-thiophen-2-yl-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate
CID 23991543
diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
CID 137332329
propan-2-yl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyridine-3-carboxylate
CID 98359484
propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7125406
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
dimethyl 6-amino-1-[3,5-bis(propan-2-yloxycarbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645628
5-amino-6-cyano-N-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 15828810
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
(7S)-5-amino-7-(4-chlorophenyl)-6-cyano-N-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxamide
CID 2090135
dimethyl 6-amino-1-(4-bromo-2-propan-2-ylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642266
ethyl 2-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3269582

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate?
The IUPAC name of propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate (CID 23825196) is propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate.
What is the SMILES notation for propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate?
The canonical SMILES for propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate is Cc1nc2c(c(C)c1C)C(=O)N1C(N)=C(C#N)C(c3ccc(Br)cc3)C(C(=O)OC(C)C)=C1CS2.
What is the InChIKey of propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate?
The InChIKey is ZPDHPKLRFJIRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O3S/c1-12(2)34-26(33)22-19-11-35-24-20(14(4)13(3)15(5)30-24)25(32)31(19)23(29)18(10-28)21(22)16-6-8-17(27)9-7-16/h6-9,12,21H,11,29H2,1-5H3.
What are the key properties of propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate?
propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate has a molecular weight of 553.48 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 15-amino-13-(4-bromophenyl)-14-cyano-4,5,6-trimethyl-2-oxo-9-thia-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6,11,14-pentaene-12-carboxylate is sourced from PubChem (CID 23825196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).