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

C22H22N2O4S2 — CID 46560858

IUPAC[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCOc1ccccc1-c1nc(COC(=O)c2c(NC(=O)C3CC3)sc(C)c2C)cs1
InChIInChI=1S/C22H22N2O4S2/c1-12-13(2)30-21(24-19(25)14-8-9-14)18(12)22(26)28-10-15-11-29-20(23-15)16-6-4-5-7-17(16)27-3/h4-7,11,14H,8-10H2,1-3H3,(H,24,25)
InChIKeyAGABTCSZOXNZTB-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.20
Rot. Bonds7

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

[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 46560858) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID46560858
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCOc1ccccc1-c1nc(COC(=O)c2c(NC(=O)C3CC3)sc(C)c2C)cs1
InChIInChI=1S/C22H22N2O4S2/c1-12-13(2)30-21(24-19(25)14-8-9-14)18(12)22(26)28-10-15-11-29-20(23-15)16-6-4-5-7-17(16)27-3/h4-7,11,14H,8-10H2,1-3H3,(H,24,25)
InChIKeyAGABTCSZOXNZTB-UHFFFAOYSA-N
XLogP5.20
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 31531807
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-ethoxybenzoate
CID 16523884
ethyl 2-(cyclopropanecarbonylamino)-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1092221
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 16522456
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
CID 16539995
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethoxybenzoate
CID 16523605
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 40672158
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522229
ethyl 2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 15336769
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2-(cyclopropanecarbonylamino)-4-phenylthiophene-3-carboxylate
CID 30760630
methyl 2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16550364
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chloropyridine-4-carboxylate
CID 38230614

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 46560858) is [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is COc1ccccc1-c1nc(COC(=O)c2c(NC(=O)C3CC3)sc(C)c2C)cs1.
What is the InChIKey of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is AGABTCSZOXNZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-12-13(2)30-21(24-19(25)14-8-9-14)18(12)22(26)28-10-15-11-29-20(23-15)16-6-4-5-7-17(16)27-3/h4-7,11,14H,8-10H2,1-3H3,(H,24,25).
What are the key properties of [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate?
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 46560858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).