2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid

C26H24N4O3S2 — CID 67442891

IUPAC2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid
SMILESCC(=O)c1ccc(-c2ccc(C3=N[C@@H](C(C)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)s1
InChIInChI=1S/C26H24N4O3S2/c1-12-15(4)34-25-21(12)23(27-22(13(2)26(32)33)24-29-28-16(5)30(24)25)18-8-6-17(7-9-18)20-11-10-19(35-20)14(3)31/h6-11,13,22H,1-5H3,(H,32,33)/t13?,22-/m0/s1
InChIKeyCXXMOXLLFGQCJD-OGDGHAERSA-N
MW504.64 g/mol
LogP5.80
Rot. Bonds5

About 2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid

2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid (PubChem CID 67442891) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid.

Molecular Properties

Compound Name2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid
PubChem CID67442891
Molecular FormulaC26H24N4O3S2
Molecular Weight504.64 g/mol
Exact Mass504.13
IUPAC Name2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid
SMILESCC(=O)c1ccc(-c2ccc(C3=N[C@@H](C(C)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)s1
InChIInChI=1S/C26H24N4O3S2/c1-12-15(4)34-25-21(12)23(27-22(13(2)26(32)33)24-29-28-16(5)30(24)25)18-8-6-17(7-9-18)20-11-10-19(35-20)14(3)31/h6-11,13,22H,1-5H3,(H,32,33)/t13?,22-/m0/s1
InChIKeyCXXMOXLLFGQCJD-OGDGHAERSA-N
XLogP5.80
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid?
The IUPAC name of 2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid (CID 67442891) is 2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid.
What is the SMILES notation for 2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid?
The canonical SMILES for 2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid is CC(=O)c1ccc(-c2ccc(C3=N[C@@H](C(C)C(=O)O)c4nnc(C)n4-c4sc(C)c(C)c43)cc2)s1.
What is the InChIKey of 2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid?
The InChIKey is CXXMOXLLFGQCJD-OGDGHAERSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c1-12-15(4)34-25-21(12)23(27-22(13(2)26(32)33)24-29-28-16(5)30(24)25)18-8-6-17(7-9-18)20-11-10-19(35-20)14(3)31/h6-11,13,22H,1-5H3,(H,32,33)/t13?,22-/m0/s1.
What are the key properties of 2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid?
2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid has a molecular weight of 504.64 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-[4-(5-acetylthiophen-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]propanoic acid is sourced from PubChem (CID 67442891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).