(E)-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]-3-pyridin-3-ylprop-2-enamide

C33H28ClN7O2S — CID 171481800

IUPAC(E)-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]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(NC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2
InChIInChI=1S/C33H28ClN7O2S/c1-19-20(2)44-33-30(19)31(23-7-9-24(34)10-8-23)38-27(32-40-39-21(3)41(32)33)17-29(43)37-26-13-11-25(12-14-26)36-28(42)15-6-22-5-4-16-35-18-22/h4-16,18,27H,17H2,1-3H3,(H,36,42)(H,37,43)/b15-6+/t27-/m0/s1
InChIKeyLWWOQEWLNDWJLG-ODVZWJMOSA-N
MW622.15 g/mol
LogP6.88
Rot. Bonds7

About (E)-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]-3-pyridin-3-ylprop-2-enamide

(E)-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]-3-pyridin-3-ylprop-2-enamide (PubChem CID 171481800) has the molecular formula C33H28ClN7O2S and a molecular weight of 622.15 g/mol. Its IUPAC name is (E)-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]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-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]-3-pyridin-3-ylprop-2-enamide
PubChem CID171481800
Molecular FormulaC33H28ClN7O2S
Molecular Weight622.15 g/mol
Exact Mass621.17
IUPAC Name(E)-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]-3-pyridin-3-ylprop-2-enamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(NC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2
InChIInChI=1S/C33H28ClN7O2S/c1-19-20(2)44-33-30(19)31(23-7-9-24(34)10-8-23)38-27(32-40-39-21(3)41(32)33)17-29(43)37-26-13-11-25(12-14-26)36-28(42)15-6-22-5-4-16-35-18-22/h4-16,18,27H,17H2,1-3H3,(H,36,42)(H,37,43)/b15-6+/t27-/m0/s1
InChIKeyLWWOQEWLNDWJLG-ODVZWJMOSA-N
XLogP6.88
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.15
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-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]-3-pyridin-3-ylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-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]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-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]-3-pyridin-3-ylprop-2-enamide (CID 171481800) is (E)-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]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-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]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-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]-3-pyridin-3-ylprop-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(NC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2.
What is the InChIKey of (E)-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]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is LWWOQEWLNDWJLG-ODVZWJMOSA-N. The full InChI is InChI=1S/C33H28ClN7O2S/c1-19-20(2)44-33-30(19)31(23-7-9-24(34)10-8-23)38-27(32-40-39-21(3)41(32)33)17-29(43)37-26-13-11-25(12-14-26)36-28(42)15-6-22-5-4-16-35-18-22/h4-16,18,27H,17H2,1-3H3,(H,36,42)(H,37,43)/b15-6+/t27-/m0/s1.
What are the key properties of (E)-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]-3-pyridin-3-ylprop-2-enamide?
(E)-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]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 622.15 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 171481800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).