2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid

C27H23N5O3S — CID 68549273

IUPAC2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid
SMILESCc1sc2c(c1C)C(c1ccc(-c3cccc(OCC#N)c3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C27H23N5O3S/c1-15-16(2)36-27-24(15)25(29-22(14-23(33)34)26-31-30-17(3)32(26)27)19-9-7-18(8-10-19)20-5-4-6-21(13-20)35-12-11-28/h4-10,13,22H,12,14H2,1-3H3,(H,33,34)/t22-/m0/s1
InChIKeyGGXAPEYDZWXDMH-QFIPXVFZSA-N
MW497.58 g/mol
LogP5.19
Rot. Bonds6

About 2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid

2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid (PubChem CID 68549273) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid.

Molecular Properties

Compound Name2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid
PubChem CID68549273
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC Name2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid
SMILESCc1sc2c(c1C)C(c1ccc(-c3cccc(OCC#N)c3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C27H23N5O3S/c1-15-16(2)36-27-24(15)25(29-22(14-23(33)34)26-31-30-17(3)32(26)27)19-9-7-18(8-10-19)20-5-4-6-21(13-20)35-12-11-28/h4-10,13,22H,12,14H2,1-3H3,(H,33,34)/t22-/m0/s1
InChIKeyGGXAPEYDZWXDMH-QFIPXVFZSA-N
XLogP5.19
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid with MolForge

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Related Compounds

2-[(9S)-4,5,13-trimethyl-7-[4-(3-prop-2-enoxyphenyl)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 68543967
2-(4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl)acetic acid
CID 149476718
2-[(9S)-7-[4-(5-cyanothiophen-2-yl)phenyl]-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]acetic acid
CID 68543364
2-[(9S)-7-(3-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]acetic acid
CID 177319628
methyl 2-[(9S)-4,5,13-trimethyl-7-[4-[3-(pyridin-4-ylmethoxy)phenyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 90842978
methyl 2-[4,5,13-trimethyl-7-(4-phenylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026887
2-[(9S)-4,5,13-trimethyl-7-[4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]anilino]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 166731148
methyl 2-[(9S)-4,5,13-trimethyl-7-(4-naphthalen-2-ylphenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 91551718
2-[(9S)-7-[4-[(6-cyano-3-pyridinyl)amino]phenyl]-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]acetic acid
CID 68552437
2-[(9S)-7-[4-(3-aminoprop-1-ynyl)phenyl]-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]acetic acid
CID 166652772
2-[(9R)-4,5,13-trimethyl-7-[4-[3-(methylamino)prop-1-ynyl]phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetic acid
CID 146450787
2-morpholin-4-ylethyl 2-[(9S)-7-[4-(3-cyanophenyl)phenyl]-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]acetate
CID 91279827

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid?
The IUPAC name of 2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid (CID 68549273) is 2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid.
What is the SMILES notation for 2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid?
The canonical SMILES for 2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid is Cc1sc2c(c1C)C(c1ccc(-c3cccc(OCC#N)c3)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid?
The InChIKey is GGXAPEYDZWXDMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23N5O3S/c1-15-16(2)36-27-24(15)25(29-22(14-23(33)34)26-31-30-17(3)32(26)27)19-9-7-18(8-10-19)20-5-4-6-21(13-20)35-12-11-28/h4-10,13,22H,12,14H2,1-3H3,(H,33,34)/t22-/m0/s1.
What are the key properties of 2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid?
2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid has a molecular weight of 497.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-[4-[3-(cyanomethoxy)phenyl]phenyl]-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]acetic acid is sourced from PubChem (CID 68549273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).