methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H25N3O2S2 — CID 7793269

IUPACmethyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C
InChIInChI=1S/C18H25N3O2S2/c1-18(2,3)12-6-7-13-11(8-12)9-14(25-13)16-19-20-17(21(16)4)24-10-15(22)23-5/h9,12H,6-8,10H2,1-5H3/t12-/m1/s1
InChIKeyWQHJFKCBKQPXPZ-GFCCVEGCSA-N
MW379.55 g/mol
LogP3.96
Rot. Bonds4

About methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7793269) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7793269
Molecular FormulaC18H25N3O2S2
Molecular Weight379.55 g/mol
Exact Mass379.14
IUPAC Namemethyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C
InChIInChI=1S/C18H25N3O2S2/c1-18(2,3)12-6-7-13-11(8-12)9-14(25-13)16-19-20-17(21(16)4)24-10-15(22)23-5/h9,12H,6-8,10H2,1-5H3/t12-/m1/s1
InChIKeyWQHJFKCBKQPXPZ-GFCCVEGCSA-N
XLogP3.96
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 51713277
2-[[5-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 41288523
(2R)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 51642399
(2S)-2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 41288514
2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2544566
2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7793222
N-(2-cyanoethyl)-2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7793203
2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 78841596
2-[[5-[(5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 41134213
2-[[5-[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 42469071
2-[[5-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 84603420
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42980837

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7793269) is methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C.
What is the InChIKey of methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is WQHJFKCBKQPXPZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c1-18(2,3)12-6-7-13-11(8-12)9-14(25-13)16-19-20-17(21(16)4)24-10-15(22)23-5/h9,12H,6-8,10H2,1-5H3/t12-/m1/s1.
What are the key properties of methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 379.55 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7793269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).