ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate

C22H20N2O4S2 — CID 2388787

IUPACethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H20N2O4S2/c1-4-28-22(25)19-17(15-10-9-13(2)14(3)11-15)12-29-21(19)23-20-16-7-5-6-8-18(16)30(26,27)24-20/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyMKBCSDYCNSVGKU-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.77
Rot. Bonds4

About ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate

ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate (PubChem CID 2388787) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
PubChem CID2388787
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Nameethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C22H20N2O4S2/c1-4-28-22(25)19-17(15-10-9-13(2)14(3)11-15)12-29-21(19)23-20-16-7-5-6-8-18(16)30(26,27)24-20/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyMKBCSDYCNSVGKU-UHFFFAOYSA-N
XLogP4.77
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
CID 2388809
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 727598
ethyl 4-(3,4-dimethylphenyl)-2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
CID 1177249
ethyl 4-(3,4-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1009163
ethyl 4-(3,4-dimethylphenyl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate
CID 19187843
ethyl 4-(3,4-dimethylphenyl)-2-[(1-ethyl-3-methylindole-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503622
ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3476447
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058283
trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058279
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
ethyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 5098755

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate (CID 2388787) is ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate?
The InChIKey is MKBCSDYCNSVGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-4-28-22(25)19-17(15-10-9-13(2)14(3)11-15)12-29-21(19)23-20-16-7-5-6-8-18(16)30(26,27)24-20/h5-12H,4H2,1-3H3,(H,23,24).
What are the key properties of ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate?
ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2388787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).