6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one

C19H16N4O3S — CID 10571813

IUPAC6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one
SMILESCCCOc1ccc2sc3cc(-c4nnn(C(C)=O)n4)ccc3c(=O)c2c1
InChIInChI=1S/C19H16N4O3S/c1-3-8-26-13-5-7-16-15(10-13)18(25)14-6-4-12(9-17(14)27-16)19-20-22-23(21-19)11(2)24/h4-7,9-10H,3,8H2,1-2H3
InChIKeyMFWCPBCNRWPDBU-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.52
Rot. Bonds4

About 6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one

6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one (PubChem CID 10571813) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one.

Molecular Properties

Compound Name6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one
PubChem CID10571813
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one
SMILESCCCOc1ccc2sc3cc(-c4nnn(C(C)=O)n4)ccc3c(=O)c2c1
InChIInChI=1S/C19H16N4O3S/c1-3-8-26-13-5-7-16-15(10-13)18(25)14-6-4-12(9-17(14)27-16)19-20-22-23(21-19)11(2)24/h4-7,9-10H,3,8H2,1-2H3
InChIKeyMFWCPBCNRWPDBU-UHFFFAOYSA-N
XLogP3.52
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 10428335
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CID 10428336
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CID 10665689
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CID 10762573
CID 10762573
CID 19865563
CID 19865563
CID 10545224
CID 10545224
CID 19865548
CID 19865548
CID 19865584
CID 19865584
CID 20317758
CID 20317758
CID 70372233
CID 70372233
CID 173391525
CID 173391525
CID 10542665
CID 10542665

Frequently Asked Questions

What is the IUPAC name of 6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one?
The IUPAC name of 6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one (CID 10571813) is 6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one.
What is the SMILES notation for 6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one?
The canonical SMILES for 6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one is CCCOc1ccc2sc3cc(-c4nnn(C(C)=O)n4)ccc3c(=O)c2c1.
What is the InChIKey of 6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one?
The InChIKey is MFWCPBCNRWPDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-3-8-26-13-5-7-16-15(10-13)18(25)14-6-4-12(9-17(14)27-16)19-20-22-23(21-19)11(2)24/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one?
6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one has a molecular weight of 380.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-acetyltetrazol-5-yl)-2-propoxythioxanthen-9-one is sourced from PubChem (CID 10571813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).