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

C21H23N3O4S3 — CID 59136158

IUPACethyl 2-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)CC1CN=C(c2cc3c(C)ccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C21H23N3O4S3/c1-4-28-18(25)10-14-12-22-21(30-14)16-11-15-13(2)7-8-17(20(15)23-16)24(3)31(26,27)19-6-5-9-29-19/h5-9,11,14,23H,4,10,12H2,1-3H3
InChIKeyCNASCCNKMAXLRE-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.18
Rot. Bonds7

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

ethyl 2-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate (PubChem CID 59136158) has the molecular formula C21H23N3O4S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is ethyl 2-[2-[4-methyl-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-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
PubChem CID59136158
Molecular FormulaC21H23N3O4S3
Molecular Weight477.63 g/mol
Exact Mass477.09
IUPAC Nameethyl 2-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)CC1CN=C(c2cc3c(C)ccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1
InChIInChI=1S/C21H23N3O4S3/c1-4-28-18(25)10-14-12-22-21(30-14)16-11-15-13(2)7-8-17(20(15)23-16)24(3)31(26,27)19-6-5-9-29-19/h5-9,11,14,23H,4,10,12H2,1-3H3
InChIKeyCNASCCNKMAXLRE-UHFFFAOYSA-N
XLogP4.18
TPSA91.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-methyl-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-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate (CID 59136158) is ethyl 2-[2-[4-methyl-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-[4-methyl-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-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate is CCOC(=O)CC1CN=C(c2cc3c(C)ccc(N(C)S(=O)(=O)c4cccs4)c3[nH]2)S1.
What is the InChIKey of ethyl 2-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate?
The InChIKey is CNASCCNKMAXLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S3/c1-4-28-18(25)10-14-12-22-21(30-14)16-11-15-13(2)7-8-17(20(15)23-16)24(3)31(26,27)19-6-5-9-29-19/h5-9,11,14,23H,4,10,12H2,1-3H3.
What are the key properties of ethyl 2-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate?
ethyl 2-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate has a molecular weight of 477.63 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 59136158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).