[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

C25H22N2O6S — CID 16578890

IUPAC[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C25H22N2O6S/c28-23(26-18-3-1-2-16(12-18)24(29)27-17-5-6-17)14-33-25(30)22-9-8-21(34-22)15-4-7-19-20(13-15)32-11-10-31-19/h1-4,7-9,12-13,17H,5-6,10-11,14H2,(H,26,28)(H,27,29)
InChIKeyKNUQWRLHSCICNT-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.87
Rot. Bonds7

About [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (PubChem CID 16578890) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
PubChem CID16578890
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C25H22N2O6S/c28-23(26-18-3-1-2-16(12-18)24(29)27-17-5-6-17)14-33-25(30)22-9-8-21(34-22)15-4-7-19-20(13-15)32-11-10-31-19/h1-4,7-9,12-13,17H,5-6,10-11,14H2,(H,26,28)(H,27,29)
InChIKeyKNUQWRLHSCICNT-UHFFFAOYSA-N
XLogP3.87
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 24567536
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16601451
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 31772594
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 42039111
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 43036607
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55783841
[2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192229
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55467414
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] adamantane-2-carboxylate
CID 18280184
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 46668098
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide
CID 55879229

Frequently Asked Questions

What is the IUPAC name of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The IUPAC name of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (CID 16578890) is [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is O=C(COC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
The InChIKey is KNUQWRLHSCICNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c28-23(26-18-3-1-2-16(12-18)24(29)27-17-5-6-17)14-33-25(30)22-9-8-21(34-22)15-4-7-19-20(13-15)32-11-10-31-19/h1-4,7-9,12-13,17H,5-6,10-11,14H2,(H,26,28)(H,27,29).
What are the key properties of [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is sourced from PubChem (CID 16578890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).