1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone

C22H19NOS2 — CID 11794003

IUPAC1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone
SMILESCC(=O)N1c2ccccc2Sc2ccccc2Sc2cc(C)c(C)cc21
InChIInChI=1S/C22H19NOS2/c1-14-12-18-22(13-15(14)2)26-21-11-7-6-10-20(21)25-19-9-5-4-8-17(19)23(18)16(3)24/h4-13H,1-3H3
InChIKeyPGIXRDXUEMYGKX-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.60
Rot. Bonds

About 1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone

1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone (PubChem CID 11794003) has the molecular formula C22H19NOS2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone.

Molecular Properties

Compound Name1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone
PubChem CID11794003
Molecular FormulaC22H19NOS2
Molecular Weight377.53 g/mol
Exact Mass377.09
IUPAC Name1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone
SMILESCC(=O)N1c2ccccc2Sc2ccccc2Sc2cc(C)c(C)cc21
InChIInChI=1S/C22H19NOS2/c1-14-12-18-22(13-15(14)2)26-21-11-7-6-10-20(21)25-19-9-5-4-8-17(19)23(18)16(3)24/h4-13H,1-3H3
InChIKeyPGIXRDXUEMYGKX-UHFFFAOYSA-N
XLogP6.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone?
The IUPAC name of 1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone (CID 11794003) is 1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone.
What is the SMILES notation for 1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone?
The canonical SMILES for 1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone is CC(=O)N1c2ccccc2Sc2ccccc2Sc2cc(C)c(C)cc21.
What is the InChIKey of 1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone?
The InChIKey is PGIXRDXUEMYGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NOS2/c1-14-12-18-22(13-15(14)2)26-21-11-7-6-10-20(21)25-19-9-5-4-8-17(19)23(18)16(3)24/h4-13H,1-3H3.
What are the key properties of 1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone?
1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone has a molecular weight of 377.53 g/mol, XLogP of 6.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12,13-dimethyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-16-yl)ethanone is sourced from PubChem (CID 11794003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).