2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide

C20H18ClN3O2S — CID 57345400

IUPAC2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
SMILESCc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1
InChIKeyDRSQZZRFHBWKKZ-AWEZNQCLSA-N
MW399.90 g/mol
LogP4.75
Rot. Bonds3

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide (PubChem CID 57345400) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide.

Molecular Properties

Compound Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
PubChem CID57345400
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
SMILESCc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1
InChIKeyDRSQZZRFHBWKKZ-AWEZNQCLSA-N
XLogP4.75
TPSA81.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide (CID 57345400) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide.
What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide is Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O.
What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
The InChIKey is DRSQZZRFHBWKKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1.
What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide has a molecular weight of 399.90 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 57345400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).