ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate

C21H22ClN3O3S2 — CID 55816359

IUPACethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)Cc2cnc(C)s2)sc(Cl)c1-c1ccccc1
InChIInChI=1S/C21H22ClN3O3S2/c1-4-28-21(27)18-17(14-8-6-5-7-9-14)19(22)30-20(18)24-16(26)12-25(3)11-15-10-23-13(2)29-15/h5-10H,4,11-12H2,1-3H3,(H,24,26)
InChIKeyDVBQACMBPFBNIV-UHFFFAOYSA-N
MW464.01 g/mol
LogP5.08
Rot. Bonds8

About ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 55816359) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID55816359
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC Nameethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)Cc2cnc(C)s2)sc(Cl)c1-c1ccccc1
InChIInChI=1S/C21H22ClN3O3S2/c1-4-28-21(27)18-17(14-8-6-5-7-9-14)19(22)30-20(18)24-16(26)12-25(3)11-15-10-23-13(2)29-15/h5-10H,4,11-12H2,1-3H3,(H,24,26)
InChIKeyDVBQACMBPFBNIV-UHFFFAOYSA-N
XLogP5.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 55838969
ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 4076650
ethyl 5-chloro-2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7897380
N-(2-benzoyl-4-chlorophenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetamide
CID 55838850
methyl 2-[[2-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22194134
N-(4-hydroxyphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetamide
CID 51087238
diethyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-3-phenylthiophene-2,4-dicarboxylate
CID 126119034
ethyl 5-chloro-2-[[2-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 98406871
ethyl 5-chloro-2-[[2-[4-(oxolan-2-ylmethoxy)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 4574528
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 5-acetyl-2-[[2-[(3-chlorophenyl)methyl-methylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9251034

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate (CID 55816359) is ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(C)Cc2cnc(C)s2)sc(Cl)c1-c1ccccc1.
What is the InChIKey of ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is DVBQACMBPFBNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c1-4-28-21(27)18-17(14-8-6-5-7-9-14)19(22)30-20(18)24-16(26)12-25(3)11-15-10-23-13(2)29-15/h5-10H,4,11-12H2,1-3H3,(H,24,26).
What are the key properties of ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 464.01 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-[[2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 55816359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).