methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H33NO5S2 — CID 23831894

IUPACmethyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)OC(=O)c2cc3c(s2)CCCC3)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C26H33NO5S2/c1-14(32-24(29)20-12-15-8-6-7-9-18(15)33-20)22(28)27-23-21(25(30)31-5)17-11-10-16(26(2,3)4)13-19(17)34-23/h12,14,16H,6-11,13H2,1-5H3,(H,27,28)
InChIKeyHDPYNUQLJNURJP-UHFFFAOYSA-N
MW503.69 g/mol
LogP5.81
Rot. Bonds5

About methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23831894) has the molecular formula C26H33NO5S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23831894
Molecular FormulaC26H33NO5S2
Molecular Weight503.69 g/mol
Exact Mass503.18
IUPAC Namemethyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)OC(=O)c2cc3c(s2)CCCC3)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C26H33NO5S2/c1-14(32-24(29)20-12-15-8-6-7-9-18(15)33-20)22(28)27-23-21(25(30)31-5)17-11-10-16(26(2,3)4)13-19(17)34-23/h12,14,16H,6-11,13H2,1-5H3,(H,27,28)
InChIKeyHDPYNUQLJNURJP-UHFFFAOYSA-N
XLogP5.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23999869
methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4083447
methyl (6R)-6-tert-butyl-2-[(3,5-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1008730
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291779
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352043
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7043385
methyl 6-tert-butyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862744
methyl 2-[(2-aminoacetyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034070
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 8000579
methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18894537
methyl 2-[2-(3-aminobenzoyl)oxypropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23999890
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238358

Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23831894) is methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)OC(=O)c2cc3c(s2)CCCC3)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HDPYNUQLJNURJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5S2/c1-14(32-24(29)20-12-15-8-6-7-9-18(15)33-20)22(28)27-23-21(25(30)31-5)17-11-10-16(26(2,3)4)13-19(17)34-23/h12,14,16H,6-11,13H2,1-5H3,(H,27,28).
What are the key properties of methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 503.69 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23831894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).