[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

C20H18ClN3O4S — CID 31531807

IUPAC[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OCc2noc(-c3ccccc3Cl)n2)c1C
InChIInChI=1S/C20H18ClN3O4S/c1-10-11(2)29-19(23-17(25)12-7-8-12)16(10)20(26)27-9-15-22-18(28-24-15)13-5-3-4-6-14(13)21/h3-6,12H,7-9H2,1-2H3,(H,23,25)
InChIKeyPQRFZCAUQYXHJN-UHFFFAOYSA-N
MW431.90 g/mol
LogP4.77
Rot. Bonds6

About [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate

[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 31531807) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID31531807
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C2CC2)c(C(=O)OCc2noc(-c3ccccc3Cl)n2)c1C
InChIInChI=1S/C20H18ClN3O4S/c1-10-11(2)29-19(23-17(25)12-7-8-12)16(10)20(26)27-9-15-22-18(28-24-15)13-5-3-4-6-14(13)21/h3-6,12H,7-9H2,1-2H3,(H,23,25)
InChIKeyPQRFZCAUQYXHJN-UHFFFAOYSA-N
XLogP4.77
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 46560858
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 24562698
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 40672158
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55552821
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 55377693
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl quinoxaline-6-carboxylate
CID 55552084
ethyl 2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 40840537
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4150303
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55551681
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 31530881
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(4-methoxyphenoxy)propanoate
CID 55545324
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 39413564

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 31531807) is [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)C2CC2)c(C(=O)OCc2noc(-c3ccccc3Cl)n2)c1C.
What is the InChIKey of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PQRFZCAUQYXHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-10-11(2)29-19(23-17(25)12-7-8-12)16(10)20(26)27-9-15-22-18(28-24-15)13-5-3-4-6-14(13)21/h3-6,12H,7-9H2,1-2H3,(H,23,25).
What are the key properties of [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 431.90 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 31531807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).