(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene

C22H23ClN2S2 — CID 11464139

IUPAC(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene
SMILESCCSc1nc2c(Cl)cc3c(c2s1)[C@H]1c2ccccc2CC[C@@H]1N(C)CC3
InChIInChI=1S/C22H23ClN2S2/c1-3-26-22-24-20-16(23)12-14-10-11-25(2)17-9-8-13-6-4-5-7-15(13)19(17)18(14)21(20)27-22/h4-7,12,17,19H,3,8-11H2,1-2H3/t17-,19-/m0/s1
InChIKeyFSMSYGHLNZAANU-HKUYNNGSSA-N
MW415.03 g/mol
LogP6.00
Rot. Bonds2

About (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene

(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene (PubChem CID 11464139) has the molecular formula C22H23ClN2S2 and a molecular weight of 415.03 g/mol. Its IUPAC name is (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene.

Molecular Properties

Compound Name(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene
PubChem CID11464139
Molecular FormulaC22H23ClN2S2
Molecular Weight415.03 g/mol
Exact Mass414.10
IUPAC Name(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene
SMILESCCSc1nc2c(Cl)cc3c(c2s1)[C@H]1c2ccccc2CC[C@@H]1N(C)CC3
InChIInChI=1S/C22H23ClN2S2/c1-3-26-22-24-20-16(23)12-14-10-11-25(2)17-9-8-13-6-4-5-7-15(13)19(17)18(14)21(20)27-22/h4-7,12,17,19H,3,8-11H2,1-2H3/t17-,19-/m0/s1
InChIKeyFSMSYGHLNZAANU-HKUYNNGSSA-N
XLogP6.00
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.03
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene?
The IUPAC name of (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene (CID 11464139) is (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene.
What is the SMILES notation for (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene?
The canonical SMILES for (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene is CCSc1nc2c(Cl)cc3c(c2s1)[C@H]1c2ccccc2CC[C@@H]1N(C)CC3.
What is the InChIKey of (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene?
The InChIKey is FSMSYGHLNZAANU-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H23ClN2S2/c1-3-26-22-24-20-16(23)12-14-10-11-25(2)17-9-8-13-6-4-5-7-15(13)19(17)18(14)21(20)27-22/h4-7,12,17,19H,3,8-11H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene?
(1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene has a molecular weight of 415.03 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S)-8-chloro-5-ethylsulfanyl-13-methyl-4-thia-6,13-diazapentacyclo[12.8.0.02,10.03,7.017,22]docosa-2,5,7,9,17,19,21-heptaene is sourced from PubChem (CID 11464139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).