ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate

C20H21N3O5S3 — CID 4598099

IUPACethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate
SMILESCCOC(=O)c1sc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1C
InChIInChI=1S/C20H21N3O5S3/c1-3-28-19(25)16-12(2)15-18(29-16)22-20(30-15)21-17(24)13-6-8-14(9-7-13)31(26,27)23-10-4-5-11-23/h6-9H,3-5,10-11H2,1-2H3,(H,21,22,24)
InChIKeyUFWXGHHKFJKCLL-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.88
Rot. Bonds6

About ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate

ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate (PubChem CID 4598099) has the molecular formula C20H21N3O5S3 and a molecular weight of 479.61 g/mol. Its IUPAC name is ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate
PubChem CID4598099
Molecular FormulaC20H21N3O5S3
Molecular Weight479.61 g/mol
Exact Mass479.06
IUPAC Nameethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate
SMILESCCOC(=O)c1sc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1C
InChIInChI=1S/C20H21N3O5S3/c1-3-28-19(25)16-12(2)15-18(29-16)22-20(30-15)21-17(24)13-6-8-14(9-7-13)31(26,27)23-10-4-5-11-23/h6-9H,3-5,10-11H2,1-2H3,(H,21,22,24)
InChIKeyUFWXGHHKFJKCLL-UHFFFAOYSA-N
XLogP3.88
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 6-methyl-2-[(4-methylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 18573740
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
ethyl 2-[(4-fluorobenzoyl)amino]-6-methylthieno[2,3-d][1,3]thiazole-5-carboxylate
CID 4591238
ethyl 2-[[4-(dimethylamino)benzoyl]amino]-6-methylthieno[2,3-d][1,3]thiazole-5-carboxylate
CID 5082140
ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 4571764
ethyl 2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 26266863
ethyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-6-methylthieno[2,3-d][1,3]thiazole-5-carboxylate
CID 41145874
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 55642731

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate (CID 4598099) is ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate is CCOC(=O)c1sc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1C.
What is the InChIKey of ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate?
The InChIKey is UFWXGHHKFJKCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S3/c1-3-28-19(25)16-12(2)15-18(29-16)22-20(30-15)21-17(24)13-6-8-14(9-7-13)31(26,27)23-10-4-5-11-23/h6-9H,3-5,10-11H2,1-2H3,(H,21,22,24).
What are the key properties of ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate?
ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate has a molecular weight of 479.61 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 4598099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).