20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

C23H21NS — CID 170363202

IUPAC20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
SMILESCC(C)c1ccc2c(c1)sc1ccc3c(c12)C(C)(C)c1cccnc1-3
InChIInChI=1S/C23H21NS/c1-13(2)14-7-8-15-19(12-14)25-18-10-9-16-21(20(15)18)23(3,4)17-6-5-11-24-22(16)17/h5-13H,1-4H3
InChIKeyJZWIGSSWOVIYOJ-UHFFFAOYSA-N
MW343.50 g/mol
LogP6.88
Rot. Bonds1

About 20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene

20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (PubChem CID 170363202) has the molecular formula C23H21NS and a molecular weight of 343.50 g/mol. Its IUPAC name is 20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
PubChem CID170363202
Molecular FormulaC23H21NS
Molecular Weight343.50 g/mol
Exact Mass343.14
IUPAC Name20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
SMILESCC(C)c1ccc2c(c1)sc1ccc3c(c12)C(C)(C)c1cccnc1-3
InChIInChI=1S/C23H21NS/c1-13(2)14-7-8-15-19(12-14)25-18-10-9-16-21(20(15)18)23(3,4)17-6-5-11-24-22(16)17/h5-13H,1-4H3
InChIKeyJZWIGSSWOVIYOJ-UHFFFAOYSA-N
XLogP6.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.50
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The IUPAC name of 20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene (CID 170363202) is 20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene.
What is the SMILES notation for 20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The canonical SMILES for 20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is CC(C)c1ccc2c(c1)sc1ccc3c(c12)C(C)(C)c1cccnc1-3.
What is the InChIKey of 20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
The InChIKey is JZWIGSSWOVIYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NS/c1-13(2)14-7-8-15-19(12-14)25-18-10-9-16-21(20(15)18)23(3,4)17-6-5-11-24-22(16)17/h5-13H,1-4H3.
What are the key properties of 20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene?
20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene has a molecular weight of 343.50 g/mol, XLogP of 6.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene is sourced from PubChem (CID 170363202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).