2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate

C31H26N2O7S2 — CID 23888077

IUPAC2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)OC(=O)c2cccc3cccc(-c4nc5ccccc5s4)c23)c(C(=O)OC)c1C
InChIInChI=1S/C31H26N2O7S2/c1-5-39-31(37)25-16(2)23(30(36)38-4)28(42-25)33-26(34)17(3)40-29(35)20-13-9-11-18-10-8-12-19(24(18)20)27-32-21-14-6-7-15-22(21)41-27/h6-15,17H,5H2,1-4H3,(H,33,34)
InChIKeySDGNKXUAOANBLK-UHFFFAOYSA-N
MW602.69 g/mol
LogP6.63
Rot. Bonds8

About 2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 23888077) has the molecular formula C31H26N2O7S2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID23888077
Molecular FormulaC31H26N2O7S2
Molecular Weight602.69 g/mol
Exact Mass602.12
IUPAC Name2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)OC(=O)c2cccc3cccc(-c4nc5ccccc5s4)c23)c(C(=O)OC)c1C
InChIInChI=1S/C31H26N2O7S2/c1-5-39-31(37)25-16(2)23(30(36)38-4)28(42-25)33-26(34)17(3)40-29(35)20-13-9-11-18-10-8-12-19(24(18)20)27-32-21-14-6-7-15-22(21)41-27/h6-15,17H,5H2,1-4H3,(H,33,34)
InChIKeySDGNKXUAOANBLK-UHFFFAOYSA-N
XLogP6.63
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[1-(3-methoxyanilino)-1-oxobutan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
CID 23888179
[1-oxo-1-(N-phenylanilino)propan-2-yl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
CID 23999916
4-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxybutanoylamino]benzoic acid
CID 23774105
ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 16874609
ethyl 5-(1,3-benzothiazole-2-carbonylamino)-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 7521205
diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1184315
[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl] 8-(1,3-benzothiazol-2-yl)naphthalene-1-carboxylate
CID 23943581
[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23860201
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23944161
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23888045
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127
4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1034138

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 23888077) is 2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)OC(=O)c2cccc3cccc(-c4nc5ccccc5s4)c23)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is SDGNKXUAOANBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O7S2/c1-5-39-31(37)25-16(2)23(30(36)38-4)28(42-25)33-26(34)17(3)40-29(35)20-13-9-11-18-10-8-12-19(24(18)20)27-32-21-14-6-7-15-22(21)41-27/h6-15,17H,5H2,1-4H3,(H,33,34).
What are the key properties of 2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 602.69 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 5-[2-[8-(1,3-benzothiazol-2-yl)naphthalene-1-carbonyl]oxypropanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 23888077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).