(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C28H22ClN7S2 — CID 156542019

IUPAC(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc(CC[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C#Cc4ccccn4)c3C)-n3c(C)nnc32)s1
InChIInChI=1S/C28H22ClN7S2/c1-16-23(13-11-21-6-4-5-15-30-21)38-28-25(16)26(19-7-9-20(29)10-8-19)31-22(27-35-32-17(2)36(27)28)12-14-24-34-33-18(3)37-24/h4-10,15,22H,12,14H2,1-3H3/t22-/m0/s1
InChIKeyIWVCRGPEQXOOSY-QFIPXVFZSA-N
MW556.12 g/mol
LogP6.08
Rot. Bonds4

About (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 156542019) has the molecular formula C28H22ClN7S2 and a molecular weight of 556.12 g/mol. Its IUPAC name is (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID156542019
Molecular FormulaC28H22ClN7S2
Molecular Weight556.12 g/mol
Exact Mass555.11
IUPAC Name(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nnc(CC[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C#Cc4ccccn4)c3C)-n3c(C)nnc32)s1
InChIInChI=1S/C28H22ClN7S2/c1-16-23(13-11-21-6-4-5-15-30-21)38-28-25(16)26(19-7-9-20(29)10-8-19)31-22(27-35-32-17(2)36(27)28)12-14-24-34-33-18(3)37-24/h4-10,15,22H,12,14H2,1-3H3/t22-/m0/s1
InChIKeyIWVCRGPEQXOOSY-QFIPXVFZSA-N
XLogP6.08
TPSA81.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.12
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 156542019) is (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nnc(CC[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C#Cc4ccccn4)c3C)-n3c(C)nnc32)s1.
What is the InChIKey of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is IWVCRGPEQXOOSY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H22ClN7S2/c1-16-23(13-11-21-6-4-5-15-30-21)38-28-25(16)26(19-7-9-20(29)10-8-19)31-22(27-35-32-17(2)36(27)28)12-14-24-34-33-18(3)37-24/h4-10,15,22H,12,14H2,1-3H3/t22-/m0/s1.
What are the key properties of (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
(9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 556.12 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-(4-chlorophenyl)-5,13-dimethyl-9-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 156542019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).