methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H26N4O3S2 — CID 3915517

IUPACmethyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nncn2C)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C19H26N4O3S2/c1-19(2,3)11-6-7-12-13(8-11)28-16(15(12)17(25)26-5)21-14(24)9-27-18-22-20-10-23(18)4/h10-11H,6-9H2,1-5H3,(H,21,24)
InChIKeyWNXAHCAVWXTBDV-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.55
Rot. Bonds5

About methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3915517) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3915517
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Namemethyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2nncn2C)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C19H26N4O3S2/c1-19(2,3)11-6-7-12-13(8-11)28-16(15(12)17(25)26-5)21-14(24)9-27-18-22-20-10-23(18)4/h10-11H,6-9H2,1-5H3,(H,21,24)
InChIKeyWNXAHCAVWXTBDV-UHFFFAOYSA-N
XLogP3.55
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-aminoacetyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034070
methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3569265
methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40631664
methyl 6-tert-butyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4991381
ethyl (6S)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988019
ethyl (6R)-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8988018
methyl 6-methyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2998370
methyl 2-[[2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7802759
ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18894571
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17262702
ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4643298
methyl 2-[[2-(2-bromophenoxy)acetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5000136

Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3915517) is methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nncn2C)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WNXAHCAVWXTBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-19(2,3)11-6-7-12-13(8-11)28-16(15(12)17(25)26-5)21-14(24)9-27-18-22-20-10-23(18)4/h10-11H,6-9H2,1-5H3,(H,21,24).
What are the key properties of methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 422.58 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3915517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).