(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene

C18H19NS — CID 56843495

IUPAC(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
SMILESCN1CC[C@@H]2c3ccccc3Sc3ccccc3[C@H]2C1
InChIInChI=1S/C18H19NS/c1-19-11-10-13-14-6-2-4-8-17(14)20-18-9-5-3-7-15(18)16(13)12-19/h2-9,13,16H,10-12H2,1H3/t13-,16+/m1/s1
InChIKeyNEQOHDVAFMMCPE-CJNGLKHVSA-N
MW281.42 g/mol
LogP4.35
Rot. Bonds

About (2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene

(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene (PubChem CID 56843495) has the molecular formula C18H19NS and a molecular weight of 281.42 g/mol. Its IUPAC name is (2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene.

Molecular Properties

Compound Name(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
PubChem CID56843495
Molecular FormulaC18H19NS
Molecular Weight281.42 g/mol
Exact Mass281.12
IUPAC Name(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
SMILESCN1CC[C@@H]2c3ccccc3Sc3ccccc3[C@H]2C1
InChIInChI=1S/C18H19NS/c1-19-11-10-13-14-6-2-4-8-17(14)20-18-9-5-3-7-15(18)16(13)12-19/h2-9,13,16H,10-12H2,1H3/t13-,16+/m1/s1
InChIKeyNEQOHDVAFMMCPE-CJNGLKHVSA-N
XLogP4.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The IUPAC name of (2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene (CID 56843495) is (2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene.
What is the SMILES notation for (2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The canonical SMILES for (2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene is CN1CC[C@@H]2c3ccccc3Sc3ccccc3[C@H]2C1.
What is the InChIKey of (2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
The InChIKey is NEQOHDVAFMMCPE-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H19NS/c1-19-11-10-13-14-6-2-4-8-17(14)20-18-9-5-3-7-15(18)16(13)12-19/h2-9,13,16H,10-12H2,1H3/t13-,16+/m1/s1.
What are the key properties of (2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene?
(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene has a molecular weight of 281.42 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene is sourced from PubChem (CID 56843495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).