1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone

C16H16N4O3S2 — CID 36987961

IUPAC1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnnn2Cc2cccs2)c1
InChIInChI=1S/C16H16N4O3S2/c1-22-11-5-6-15(23-2)13(8-11)14(21)10-25-16-17-18-19-20(16)9-12-4-3-7-24-12/h3-8H,9-10H2,1-2H3
InChIKeyAESYFSXPKIXKGA-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.78
Rot. Bonds8

About 1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone

1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 36987961) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
PubChem CID36987961
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnnn2Cc2cccs2)c1
InChIInChI=1S/C16H16N4O3S2/c1-22-11-5-6-15(23-2)13(8-11)14(21)10-25-16-17-18-19-20(16)9-12-4-3-7-24-12/h3-8H,9-10H2,1-2H3
InChIKeyAESYFSXPKIXKGA-UHFFFAOYSA-N
XLogP2.78
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2,5-dimethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987470
1-(2,3,4,5-tetramethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987883
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
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 18099111
1-(2,5-dimethoxyphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 649108
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9208434
tert-butyl 2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetate
CID 47120873
1-(2,5-dimethoxyphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7628851
N-[4-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]phenyl]acetamide
CID 36987490
2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
CID 43811910
N-propan-2-yl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 32711288

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone (CID 36987961) is 1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone is COc1ccc(OC)c(C(=O)CSc2nnnn2Cc2cccs2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is AESYFSXPKIXKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-22-11-5-6-15(23-2)13(8-11)14(21)10-25-16-17-18-19-20(16)9-12-4-3-7-24-12/h3-8H,9-10H2,1-2H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 376.46 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 36987961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).