1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one

C23H25N5OS2 — CID 151335867

IUPAC1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one
SMILESCCCCCc1ccc(C=CC(=O)c2cccc3c2SC(N)(c2nn[nH]n2)CS3)cc1
InChIInChI=1S/C23H25N5OS2/c1-2-3-4-6-16-9-11-17(12-10-16)13-14-19(29)18-7-5-8-20-21(18)31-23(24,15-30-20)22-25-27-28-26-22/h5,7-14H,2-4,6,15,24H2,1H3,(H,25,26,27,28)
InChIKeyOJKWENXDPSMCDI-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.84
Rot. Bonds8

About 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one

1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one (PubChem CID 151335867) has the molecular formula C23H25N5OS2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one
PubChem CID151335867
Molecular FormulaC23H25N5OS2
Molecular Weight451.62 g/mol
Exact Mass451.15
IUPAC Name1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one
SMILESCCCCCc1ccc(C=CC(=O)c2cccc3c2SC(N)(c2nn[nH]n2)CS3)cc1
InChIInChI=1S/C23H25N5OS2/c1-2-3-4-6-16-9-11-17(12-10-16)13-14-19(29)18-7-5-8-20-21(18)31-23(24,15-30-20)22-25-27-28-26-22/h5,7-14H,2-4,6,15,24H2,1H3,(H,25,26,27,28)
InChIKeyOJKWENXDPSMCDI-UHFFFAOYSA-N
XLogP4.84
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 67799088
CID 67799088
sodium;1-[3-amino-7-methyl-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-6-yl]-3-(4-pentylphenyl)prop-2-en-1-one;hydride
CID 173345899
1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one
CID 70379230
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732
(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-3-[4-(2-phenylethoxy)phenyl]prop-2-en-1-one
CID 67659559
3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379652
3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 67806254
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one
CID 70379258
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one (CID 151335867) is 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one is CCCCCc1ccc(C=CC(=O)c2cccc3c2SC(N)(c2nn[nH]n2)CS3)cc1.
What is the InChIKey of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one?
The InChIKey is OJKWENXDPSMCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS2/c1-2-3-4-6-16-9-11-17(12-10-16)13-14-19(29)18-7-5-8-20-21(18)31-23(24,15-30-20)22-25-27-28-26-22/h5,7-14H,2-4,6,15,24H2,1H3,(H,25,26,27,28).
What are the key properties of 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one?
1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one has a molecular weight of 451.62 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodithiin-5-yl]-3-(4-pentylphenyl)prop-2-en-1-one is sourced from PubChem (CID 151335867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).