(E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide

C35H32ClN7O2S — CID 171481801

IUPAC(E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(CCNC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2
InChIInChI=1S/C35H32ClN7O2S/c1-21-22(2)46-35-32(21)33(26-9-11-27(36)12-10-26)40-29(34-42-41-23(3)43(34)35)19-31(45)39-28-13-6-24(7-14-28)16-18-38-30(44)15-8-25-5-4-17-37-20-25/h4-15,17,20,29H,16,18-19H2,1-3H3,(H,38,44)(H,39,45)/b15-8+/t29-/m0/s1
InChIKeySYLYHYHISZAXAN-IRQHZKEJSA-N
MW650.21 g/mol
LogP6.60
Rot. Bonds9

About (E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 171481801) has the molecular formula C35H32ClN7O2S and a molecular weight of 650.21 g/mol. Its IUPAC name is (E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID171481801
Molecular FormulaC35H32ClN7O2S
Molecular Weight650.21 g/mol
Exact Mass649.20
IUPAC Name(E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(CCNC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2
InChIInChI=1S/C35H32ClN7O2S/c1-21-22(2)46-35-32(21)33(26-9-11-27(36)12-10-26)40-29(34-42-41-23(3)43(34)35)19-31(45)39-28-13-6-24(7-14-28)16-18-38-30(44)15-8-25-5-4-17-37-20-25/h4-15,17,20,29H,16,18-19H2,1-3H3,(H,38,44)(H,39,45)/b15-8+/t29-/m0/s1
InChIKeySYLYHYHISZAXAN-IRQHZKEJSA-N
XLogP6.60
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.21
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide 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

Ro-6870810
CID 54670351
N-(2-aminophenyl)-4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]benzamide
CID 146035919
N-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]-N'-hydroxyoctanediamide
CID 146035918
4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-hydroxybenzamide
CID 154716332
(S)-N-(2-(1H-Imidazol-5-yl)ethyl)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamide
CID 54588158
(S)-2-(4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(2-(4-methylpiperazin-1-yl)ethyl)acetamide
CID 54588760
),4,7,10,12-pentaen-9-yl]ethanoylamino]methyl]phenyl]-~{N}-oxidanyl-prop-2-enamide
CID 146037625
N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}
CID 137349088
5-[(E)-[[3-[[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]methyl]phenyl]-pyridin-3-ylmethylidene]amino]oxy-N-propylpentanamide
CID 44377875
7-(4-Chlorophenyl)-4,5,13-trimethyl-9-(pyridin-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 127026879
7-(4-Chlorophenyl)-4,5,13-trimethyl-9-(pyridin-3-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 127026880
7-(4-Chlorophenyl)-4,5,13-trimethyl-9-(pyridin-4-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 127026881

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 171481801) is (E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(CCNC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2.
What is the InChIKey of (E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is SYLYHYHISZAXAN-IRQHZKEJSA-N. The full InChI is InChI=1S/C35H32ClN7O2S/c1-21-22(2)46-35-32(21)33(26-9-11-27(36)12-10-26)40-29(34-42-41-23(3)43(34)35)19-31(45)39-28-13-6-24(7-14-28)16-18-38-30(44)15-8-25-5-4-17-37-20-25/h4-15,17,20,29H,16,18-19H2,1-3H3,(H,38,44)(H,39,45)/b15-8+/t29-/m0/s1.
What are the key properties of (E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 650.21 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]phenyl]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 171481801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).