21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene

C19H13NS — CID 167223191

IUPAC21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene
SMILESC1=Cc2sc3c(ccc4c5ccccc5[nH]c43)c2C=CC1
InChIInChI=1S/C19H13NS/c1-2-7-13-15-11-10-14-12-6-4-5-8-16(12)20-18(14)19(15)21-17(13)9-3-1/h2-11,20H,1H2
InChIKeyDZMWAPLKJUHJCF-UHFFFAOYSA-N
MW287.39 g/mol
LogP5.97
Rot. Bonds

About 21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene

21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene (PubChem CID 167223191) has the molecular formula C19H13NS and a molecular weight of 287.39 g/mol. Its IUPAC name is 21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene.

Molecular Properties

Compound Name21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene
PubChem CID167223191
Molecular FormulaC19H13NS
Molecular Weight287.39 g/mol
Exact Mass287.08
IUPAC Name21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene
SMILESC1=Cc2sc3c(ccc4c5ccccc5[nH]c43)c2C=CC1
InChIInChI=1S/C19H13NS/c1-2-7-13-15-11-10-14-12-6-4-5-8-16(12)20-18(14)19(15)21-17(13)9-3-1/h2-11,20H,1H2
InChIKeyDZMWAPLKJUHJCF-UHFFFAOYSA-N
XLogP5.97
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.39
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene with MolForge

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Related Compounds

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CID 86153881
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CID 142739360
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Frequently Asked Questions

What is the IUPAC name of 21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene?
The IUPAC name of 21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene (CID 167223191) is 21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene.
What is the SMILES notation for 21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene?
The canonical SMILES for 21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene is C1=Cc2sc3c(ccc4c5ccccc5[nH]c43)c2C=CC1.
What is the InChIKey of 21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene?
The InChIKey is DZMWAPLKJUHJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NS/c1-2-7-13-15-11-10-14-12-6-4-5-8-16(12)20-18(14)19(15)21-17(13)9-3-1/h2-11,20H,1H2.
What are the key properties of 21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene?
21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene has a molecular weight of 287.39 g/mol, XLogP of 5.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-thia-3-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4,6,8,11,14(20),15,18-nonaene is sourced from PubChem (CID 167223191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).