(2S)-2-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid

C21H23N5O2S — CID 67446783

IUPAC(2S)-2-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
SMILESCNc1ccc(C2=NC([C@H](C)C(=O)O)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
InChIInChI=1S/C21H23N5O2S/c1-10-12(3)29-20-16(10)18(14-6-8-15(22-5)9-7-14)23-17(11(2)21(27)28)19-25-24-13(4)26(19)20/h6-9,11,17,22H,1-5H3,(H,27,28)/t11-,17?/m0/s1
InChIKeyAIADNVVBQRMAIX-PIJUOJQZSA-N
MW409.52 g/mol
LogP3.91
Rot. Bonds4

About (2S)-2-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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 67446783) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is (2S)-2-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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 CID67446783
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name(2S)-2-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]propanoic acid
SMILESCNc1ccc(C2=NC([C@H](C)C(=O)O)c3nnc(C)n3-c3sc(C)c(C)c32)cc1
InChIInChI=1S/C21H23N5O2S/c1-10-12(3)29-20-16(10)18(14-6-8-15(22-5)9-7-14)23-17(11(2)21(27)28)19-25-24-13(4)26(19)20/h6-9,11,17,22H,1-5H3,(H,27,28)/t11-,17?/m0/s1
InChIKeyAIADNVVBQRMAIX-PIJUOJQZSA-N
XLogP3.91
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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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Related Compounds

2-[(9S)-7-[4-(3-methoxyanilino)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 67446229
2-[(9S)-7-[4-[(5-bromopyridine-3-carbonyl)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]propanoic acid
CID 67442275
(2S)-2-[7-[4-[2-(4-fluorophenyl)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 67443101
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
(2S)-2-[7-[4-[(4-methoxyphenyl)methylamino]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 67443105
(2S)-2-[7-[4-[[3-(4-fluorophenyl)-3-oxopropyl]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]propanoic acid
CID 67444680
2-[(9S)-7-[4-(2-acetylthiophen-3-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 67443378
(2S)-2-[7-[4-[2-(4-methoxyphenyl)ethylamino]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 67445365
(2S)-2-[7-[4-(2-cyanopyrimidin-4-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 67443752
(2S)-2-[7-[4-(1,3-benzodioxol-5-ylmethylamino)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 67444042
(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
2-[(9S)-7-[4-(4-benzylpiperazin-1-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 67446779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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 67446783) is (2S)-2-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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 CNc1ccc(C2=NC([C@H](C)C(=O)O)c3nnc(C)n3-c3sc(C)c(C)c32)cc1.
What is the InChIKey of (2S)-2-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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 AIADNVVBQRMAIX-PIJUOJQZSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-10-12(3)29-20-16(10)18(14-6-8-15(22-5)9-7-14)23-17(11(2)21(27)28)19-25-24-13(4)26(19)20/h6-9,11,17,22H,1-5H3,(H,27,28)/t11-,17?/m0/s1.
What are the key properties of (2S)-2-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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 409.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4,5,13-trimethyl-7-[4-(methylamino)phenyl]-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 67446783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).