2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

C28H17NS — CID 633969

IUPAC2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
SMILESc1ccc2cc3c4c(ccc3cc2c1)Nc1ccc2cc3ccccc3cc2c1S4
InChIInChI=1S/C28H17NS/c1-3-7-19-15-23-21(13-17(19)5-1)9-11-25-27(23)30-28-24-16-20-8-4-2-6-18(20)14-22(24)10-12-26(28)29-25/h1-16,29H
InChIKeyOWWUCHZBNNZIOC-UHFFFAOYSA-N
MW399.52 g/mol
LogP8.51
Rot. Bonds

About 2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (PubChem CID 633969) has the molecular formula C28H17NS and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.

Molecular Properties

Compound Name2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
PubChem CID633969
Molecular FormulaC28H17NS
Molecular Weight399.52 g/mol
Exact Mass399.11
IUPAC Name2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
SMILESc1ccc2cc3c4c(ccc3cc2c1)Nc1ccc2cc3ccccc3cc2c1S4
InChIInChI=1S/C28H17NS/c1-3-7-19-15-23-21(13-17(19)5-1)9-11-25-27(23)30-28-24-16-20-8-4-2-6-18(20)14-22(24)10-12-26(28)29-25/h1-16,29H
InChIKeyOWWUCHZBNNZIOC-UHFFFAOYSA-N
XLogP8.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The IUPAC name of 2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (CID 633969) is 2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.
What is the SMILES notation for 2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The canonical SMILES for 2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is c1ccc2cc3c4c(ccc3cc2c1)Nc1ccc2cc3ccccc3cc2c1S4.
What is the InChIKey of 2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
The InChIKey is OWWUCHZBNNZIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NS/c1-3-7-19-15-23-21(13-17(19)5-1)9-11-25-27(23)30-28-24-16-20-8-4-2-6-18(20)14-22(24)10-12-26(28)29-25/h1-16,29H.
What are the key properties of 2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?
2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene has a molecular weight of 399.52 g/mol, XLogP of 8.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thia-17-azaheptacyclo[16.12.0.03,16.04,13.06,11.021,30.023,28]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is sourced from PubChem (CID 633969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).