(2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid

C29H25N5O2S — CID 67445035

IUPAC(2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid
SMILESCc1sc2c(c1C)C(c1ccc(C=Cc3cccc(C#N)c3)cc1)=NC([C@H](C)C(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C29H25N5O2S/c1-16-18(3)37-28-24(16)26(31-25(17(2)29(35)36)27-33-32-19(4)34(27)28)23-12-10-20(11-13-23)8-9-21-6-5-7-22(14-21)15-30/h5-14,17,25H,1-4H3,(H,35,36)/t17-,25?/m0/s1
InChIKeyMXRVDQPHDMLIRW-LFUZPPSTSA-N
MW507.62 g/mol
LogP5.91
Rot. Bonds5

About (2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid

(2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid (PubChem CID 67445035) has the molecular formula C29H25N5O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is (2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid
PubChem CID67445035
Molecular FormulaC29H25N5O2S
Molecular Weight507.62 g/mol
Exact Mass507.17
IUPAC Name(2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid
SMILESCc1sc2c(c1C)C(c1ccc(C=Cc3cccc(C#N)c3)cc1)=NC([C@H](C)C(=O)O)c1nnc(C)n1-2
InChIInChI=1S/C29H25N5O2S/c1-16-18(3)37-28-24(16)26(31-25(17(2)29(35)36)27-33-32-19(4)34(27)28)23-12-10-20(11-13-23)8-9-21-6-5-7-22(14-21)15-30/h5-14,17,25H,1-4H3,(H,35,36)/t17-,25?/m0/s1
InChIKeyMXRVDQPHDMLIRW-LFUZPPSTSA-N
XLogP5.91
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid?
The IUPAC name of (2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid (CID 67445035) is (2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid.
What is the SMILES notation for (2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid?
The canonical SMILES for (2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid is Cc1sc2c(c1C)C(c1ccc(C=Cc3cccc(C#N)c3)cc1)=NC([C@H](C)C(=O)O)c1nnc(C)n1-2.
What is the InChIKey of (2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid?
The InChIKey is MXRVDQPHDMLIRW-LFUZPPSTSA-N. The full InChI is InChI=1S/C29H25N5O2S/c1-16-18(3)37-28-24(16)26(31-25(17(2)29(35)36)27-33-32-19(4)34(27)28)23-12-10-20(11-13-23)8-9-21-6-5-7-22(14-21)15-30/h5-14,17,25H,1-4H3,(H,35,36)/t17-,25?/m0/s1.
What are the key properties of (2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid?
(2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid has a molecular weight of 507.62 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-[4-[2-(3-cyanophenyl)ethenyl]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]propanoic acid is sourced from PubChem (CID 67445035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).