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

C28H26N4O3S — CID 68543967

IUPAC2-[(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
SMILESC=CCOc1cccc(-c2ccc(C3=N[C@@H](CC(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)c1
InChIInChI=1S/C28H26N4O3S/c1-5-13-35-22-8-6-7-21(14-22)19-9-11-20(12-10-19)26-25-16(2)17(3)36-28(25)32-18(4)30-31-27(32)23(29-26)15-24(33)34/h5-12,14,23H,1,13,15H2,2-4H3,(H,33,34)/t23-/m0/s1
InChIKeyHUVYAGKVFZKOGH-QHCPKHFHSA-N
MW498.61 g/mol
LogP5.85
Rot. Bonds7

About 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

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 (PubChem CID 68543967) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID68543967
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name2-[(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
SMILESC=CCOc1cccc(-c2ccc(C3=N[C@@H](CC(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)c1
InChIInChI=1S/C28H26N4O3S/c1-5-13-35-22-8-6-7-21(14-22)19-9-11-20(12-10-19)26-25-16(2)17(3)36-28(25)32-18(4)30-31-27(32)23(29-26)15-24(33)34/h5-12,14,23H,1,13,15H2,2-4H3,(H,33,34)/t23-/m0/s1
InChIKeyHUVYAGKVFZKOGH-QHCPKHFHSA-N
XLogP5.85
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOc1cccc(-c2ccc(C3=N[C@@H](CC(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)c1.
What is the InChIKey of 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?
The InChIKey is HUVYAGKVFZKOGH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-5-13-35-22-8-6-7-21(14-22)19-9-11-20(12-10-19)26-25-16(2)17(3)36-28(25)32-18(4)30-31-27(32)23(29-26)15-24(33)34/h5-12,14,23H,1,13,15H2,2-4H3,(H,33,34)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 498.61 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68543967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).