ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate

C20H21N3O4S3 — CID 57476282

IUPACethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C20H21N3O4S3/c1-3-27-17(24)11-14-12-21-20(29-14)15-10-13-6-4-7-16(19(13)22-15)23(2)30(25,26)18-8-5-9-28-18/h4-10,14,22H,3,11-12H2,1-2H3
InChIKeyVQMWAEMOSUVAAJ-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.87
Rot. Bonds7

About ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate

ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate (PubChem CID 57476282) has the molecular formula C20H21N3O4S3 and a molecular weight of 463.61 g/mol. Its IUPAC name is ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
PubChem CID57476282
Molecular FormulaC20H21N3O4S3
Molecular Weight463.61 g/mol
Exact Mass463.07
IUPAC Nameethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C20H21N3O4S3/c1-3-27-17(24)11-14-12-21-20(29-14)15-10-13-6-4-7-16(19(13)22-15)23(2)30(25,26)18-8-5-9-28-18/h4-10,14,22H,3,11-12H2,1-2H3
InChIKeyVQMWAEMOSUVAAJ-UHFFFAOYSA-N
XLogP3.87
TPSA91.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate (CID 57476282) is ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate is CCOC(=O)CC1CN=C(c2cc3cccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1.
What is the InChIKey of ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate?
The InChIKey is VQMWAEMOSUVAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S3/c1-3-27-17(24)11-14-12-21-20(29-14)15-10-13-6-4-7-16(19(13)22-15)23(2)30(25,26)18-8-5-9-28-18/h4-10,14,22H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate?
ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate has a molecular weight of 463.61 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 57476282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).