dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C23H25NO7S — CID 1371064

IUPACdipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1C(=O)OC(C)C
InChIInChI=1S/C23H25NO7S/c1-12(2)30-22(26)19-14(5)20(23(27)31-13(3)4)32-21(19)24-18(25)9-7-15-6-8-16-17(10-15)29-11-28-16/h6-10,12-13H,11H2,1-5H3,(H,24,25)/b9-7+
InChIKeyAHMALSNAWPWMSB-VQHVLOKHSA-N
MW459.52 g/mol
LogP4.57
Rot. Bonds7

About dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1371064) has the molecular formula C23H25NO7S and a molecular weight of 459.52 g/mol. Its IUPAC name is dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1371064
Molecular FormulaC23H25NO7S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Namedipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1C(=O)OC(C)C
InChIInChI=1S/C23H25NO7S/c1-12(2)30-22(26)19-14(5)20(23(27)31-13(3)4)32-21(19)24-18(25)9-7-15-6-8-16-17(10-15)29-11-28-16/h6-10,12-13H,11H2,1-5H3,(H,24,25)/b9-7+
InChIKeyAHMALSNAWPWMSB-VQHVLOKHSA-N
XLogP4.57
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4295412
dipropan-2-yl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6367712
ethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1022762
dipropan-2-yl 5-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4128849
propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 1001069
4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182091
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3597371
propan-2-yl 2-(1,3-benzodioxole-5-carbonylamino)-5-[(2,4-dimethylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1003102
dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6279247
methyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-2-methylbenzoate
CID 40616237
2-methoxyethyl 2-[[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyloxy]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 3901588

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 1371064) is dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is AHMALSNAWPWMSB-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H25NO7S/c1-12(2)30-22(26)19-14(5)20(23(27)31-13(3)4)32-21(19)24-18(25)9-7-15-6-8-16-17(10-15)29-11-28-16/h6-10,12-13H,11H2,1-5H3,(H,24,25)/b9-7+.
What are the key properties of dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 459.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 5-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1371064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).