1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone

C18H20N4OS2 — CID 36987883

IUPAC1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2Cc2cccs2)c(C)c(C)c1C
InChIInChI=1S/C18H20N4OS2/c1-11-8-16(14(4)13(3)12(11)2)17(23)10-25-18-19-20-21-22(18)9-15-6-5-7-24-15/h5-8H,9-10H2,1-4H3
InChIKeyJWQUFRLELBLOCL-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.99
Rot. Bonds6

About 1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone

1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 36987883) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
PubChem CID36987883
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2Cc2cccs2)c(C)c(C)c1C
InChIInChI=1S/C18H20N4OS2/c1-11-8-16(14(4)13(3)12(11)2)17(23)10-25-18-19-20-21-22(18)9-15-6-5-7-24-15/h5-8H,9-10H2,1-4H3
InChIKeyJWQUFRLELBLOCL-UHFFFAOYSA-N
XLogP3.99
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,5-dimethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987470
1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987961
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9208434
1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9266097
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9266100
N-[4-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]phenyl]acetamide
CID 36987490
tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
CID 47120873
N-propan-2-yl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 32711288
N-[(3,4-dimethylphenyl)carbamoyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 24522419
5-[(2-methylphenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 47120849
N-[(3-fluoro-4-methylphenyl)methyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36727311
N-(propan-2-ylcarbamoyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36987439

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone (CID 36987883) is 1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2Cc2cccs2)c(C)c(C)c1C.
What is the InChIKey of 1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is JWQUFRLELBLOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-11-8-16(14(4)13(3)12(11)2)17(23)10-25-18-19-20-21-22(18)9-15-6-5-7-24-15/h5-8H,9-10H2,1-4H3.
What are the key properties of 1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 372.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 36987883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).