dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate

C26H35NO8S — CID 5108899

IUPACdipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOc1cc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OC(C)C)cc(OCC)c1OCC
InChIInChI=1S/C26H35NO8S/c1-9-31-18-12-17(13-19(32-10-2)21(18)33-11-3)23(28)27-24-20(25(29)34-14(4)5)16(8)22(36-24)26(30)35-15(6)7/h12-15H,9-11H2,1-8H3,(H,27,28)
InChIKeyCFFVEHAXBDEKTO-UHFFFAOYSA-N
MW521.63 g/mol
LogP5.64
Rot. Bonds12

About dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate

dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 5108899) has the molecular formula C26H35NO8S and a molecular weight of 521.63 g/mol. Its IUPAC name is dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
PubChem CID5108899
Molecular FormulaC26H35NO8S
Molecular Weight521.63 g/mol
Exact Mass521.21
IUPAC Namedipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOc1cc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OC(C)C)cc(OCC)c1OCC
InChIInChI=1S/C26H35NO8S/c1-9-31-18-12-17(13-19(32-10-2)21(18)33-11-3)23(28)27-24-20(25(29)34-14(4)5)16(8)22(36-24)26(30)35-15(6)7/h12-15H,9-11H2,1-8H3,(H,27,28)
InChIKeyCFFVEHAXBDEKTO-UHFFFAOYSA-N
XLogP5.64
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2933338
dipropan-2-yl 5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5166720
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
dipropan-2-yl 5-[(4-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1358488
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
propan-2-yl 5-carbamoyl-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225232
4-O-ethyl 2-O-propan-2-yl 5-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19180816
propan-2-yl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841124
4-O-ethyl 2-O-propan-2-yl 3-methyl-5-[(3-methyl-4-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 19182096
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
2-O-ethyl 4-O-propan-2-yl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19514466
propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 5211672

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate (CID 5108899) is dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate is CCOc1cc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OC(C)C)cc(OCC)c1OCC.
What is the InChIKey of dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is CFFVEHAXBDEKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO8S/c1-9-31-18-12-17(13-19(32-10-2)21(18)33-11-3)23(28)27-24-20(25(29)34-14(4)5)16(8)22(36-24)26(30)35-15(6)7/h12-15H,9-11H2,1-8H3,(H,27,28).
What are the key properties of dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 521.63 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 5108899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).