propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H27NO6S — CID 5145597

IUPACpropan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)c3cc4ccccc4cc3O)c2C(=O)OC(C)C)C1
InChIInChI=1S/C26H27NO6S/c1-14(2)33-26(31)23-18-9-8-15(3)10-21(18)34-24(23)27-22(29)13-32-25(30)19-11-16-6-4-5-7-17(16)12-20(19)28/h4-7,11-12,14-15,28H,8-10,13H2,1-3H3,(H,27,29)
InChIKeyUZQXUZZYOLFOCG-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.09
Rot. Bonds6

About propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5145597) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5145597
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Namepropan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(NC(=O)COC(=O)c3cc4ccccc4cc3O)c2C(=O)OC(C)C)C1
InChIInChI=1S/C26H27NO6S/c1-14(2)33-26(31)23-18-9-8-15(3)10-21(18)34-24(23)27-22(29)13-32-25(30)19-11-16-6-4-5-7-17(16)12-20(19)28/h4-7,11-12,14-15,28H,8-10,13H2,1-3H3,(H,27,29)
InChIKeyUZQXUZZYOLFOCG-UHFFFAOYSA-N
XLogP5.09
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3439989
propan-2-yl (6R)-6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021521
propan-2-yl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4310550
ethyl (6S)-2-[[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2450586
[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554288
propan-2-yl 2-[[2-[4-(acetamidomethyl)benzoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46818963
propan-2-yl (6R)-2-[[2-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98364042
propan-2-yl 2-[[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4006776
ethyl (6S)-2-[[2-(5-bromo-2-hydroxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2390915
[2-[[(6R)-6-methyl-3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 7985602
propan-2-yl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862694
propan-2-yl 6-methyl-2-[[2-[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46480829

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5145597) is propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(sc(NC(=O)COC(=O)c3cc4ccccc4cc3O)c2C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UZQXUZZYOLFOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-14(2)33-26(31)23-18-9-8-15(3)10-21(18)34-24(23)27-22(29)13-32-25(30)19-11-16-6-4-5-7-17(16)12-20(19)28/h4-7,11-12,14-15,28H,8-10,13H2,1-3H3,(H,27,29).
What are the key properties of propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5145597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).