3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole

C23H32N2S3 — CID 91606470

IUPAC3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole
SMILESCC=C(c1ccc(C(C)(C)CC)s1)c1nsnc1CC1=CCC(C(C)(C)C)S1
InChIInChI=1S/C23H32N2S3/c1-8-16(18-11-13-20(27-18)23(6,7)9-2)21-17(24-28-25-21)14-15-10-12-19(26-15)22(3,4)5/h8,10-11,13,19H,9,12,14H2,1-7H3
InChIKeyJEFDZAUBTLYJBC-UHFFFAOYSA-N
MW432.72 g/mol
LogP7.72
Rot. Bonds6

About 3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole

3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole (PubChem CID 91606470) has the molecular formula C23H32N2S3 and a molecular weight of 432.72 g/mol. Its IUPAC name is 3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole
PubChem CID91606470
Molecular FormulaC23H32N2S3
Molecular Weight432.72 g/mol
Exact Mass432.17
IUPAC Name3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole
SMILESCC=C(c1ccc(C(C)(C)CC)s1)c1nsnc1CC1=CCC(C(C)(C)C)S1
InChIInChI=1S/C23H32N2S3/c1-8-16(18-11-13-20(27-18)23(6,7)9-2)21-17(24-28-25-21)14-15-10-12-19(26-15)22(3,4)5/h8,10-11,13,19H,9,12,14H2,1-7H3
InChIKeyJEFDZAUBTLYJBC-UHFFFAOYSA-N
XLogP7.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.72
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole?
The IUPAC name of 3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole (CID 91606470) is 3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole?
The canonical SMILES for 3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole is CC=C(c1ccc(C(C)(C)CC)s1)c1nsnc1CC1=CCC(C(C)(C)C)S1.
What is the InChIKey of 3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole?
The InChIKey is JEFDZAUBTLYJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2S3/c1-8-16(18-11-13-20(27-18)23(6,7)9-2)21-17(24-28-25-21)14-15-10-12-19(26-15)22(3,4)5/h8,10-11,13,19H,9,12,14H2,1-7H3.
What are the key properties of 3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole?
3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole has a molecular weight of 432.72 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-2,3-dihydrothiophen-5-yl)methyl]-4-[1-[5-(2-methylbutan-2-yl)thiophen-2-yl]prop-1-enyl]-1,2,5-thiadiazole is sourced from PubChem (CID 91606470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).