(11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C21H17ClN2OS — CID 6552974

IUPAC(11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESC[C@H]1SC2=NC3=C(CCc4ccccc43)[C@H](c3ccc(Cl)cc3)N2C1=O
InChIInChI=1S/C21H17ClN2OS/c1-12-20(25)24-19(14-6-9-15(22)10-7-14)17-11-8-13-4-2-3-5-16(13)18(17)23-21(24)26-12/h2-7,9-10,12,19H,8,11H2,1H3/t12-,19+/m1/s1
InChIKeyZWNGAVDMKOQOCV-BLVKFPJESA-N
MW380.90 g/mol
LogP5.07
Rot. Bonds1

About (11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 6552974) has the molecular formula C21H17ClN2OS and a molecular weight of 380.90 g/mol. Its IUPAC name is (11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name(11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID6552974
Molecular FormulaC21H17ClN2OS
Molecular Weight380.90 g/mol
Exact Mass380.08
IUPAC Name(11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESC[C@H]1SC2=NC3=C(CCc4ccccc43)[C@H](c3ccc(Cl)cc3)N2C1=O
InChIInChI=1S/C21H17ClN2OS/c1-12-20(25)24-19(14-6-9-15(22)10-7-14)17-11-8-13-4-2-3-5-16(13)18(17)23-21(24)26-12/h2-7,9-10,12,19H,8,11H2,1H3/t12-,19+/m1/s1
InChIKeyZWNGAVDMKOQOCV-BLVKFPJESA-N
XLogP5.07
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of (11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 6552974) is (11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for (11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for (11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is C[C@H]1SC2=NC3=C(CCc4ccccc43)[C@H](c3ccc(Cl)cc3)N2C1=O.
What is the InChIKey of (11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is ZWNGAVDMKOQOCV-BLVKFPJESA-N. The full InChI is InChI=1S/C21H17ClN2OS/c1-12-20(25)24-19(14-6-9-15(22)10-7-14)17-11-8-13-4-2-3-5-16(13)18(17)23-21(24)26-12/h2-7,9-10,12,19H,8,11H2,1H3/t12-,19+/m1/s1.
What are the key properties of (11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 380.90 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14R)-11-(4-chlorophenyl)-14-methyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 6552974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).