ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate

C24H28N4O4S3 — CID 67490220

IUPACethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate
SMILESCCOC(=O)CN(c1cccc2cc(C3=NCC(CN4CCOCC4)S3)[nH]c12)S(=O)c1cccs1
InChIInChI=1S/C24H28N4O4S3/c1-2-32-21(29)16-28(35(30)22-7-4-12-33-22)20-6-3-5-17-13-19(26-23(17)20)24-25-14-18(34-24)15-27-8-10-31-11-9-27/h3-7,12-13,18,26H,2,8-11,14-16H2,1H3
InChIKeyVTRBEISIQJNLSP-UHFFFAOYSA-N
MW532.71 g/mol
LogP3.52
Rot. Bonds9

About ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate

ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate (PubChem CID 67490220) has the molecular formula C24H28N4O4S3 and a molecular weight of 532.71 g/mol. Its IUPAC name is ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate
PubChem CID67490220
Molecular FormulaC24H28N4O4S3
Molecular Weight532.71 g/mol
Exact Mass532.13
IUPAC Nameethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate
SMILESCCOC(=O)CN(c1cccc2cc(C3=NCC(CN4CCOCC4)S3)[nH]c12)S(=O)c1cccs1
InChIInChI=1S/C24H28N4O4S3/c1-2-32-21(29)16-28(35(30)22-7-4-12-33-22)20-6-3-5-17-13-19(26-23(17)20)24-25-14-18(34-24)15-27-8-10-31-11-9-27/h3-7,12-13,18,26H,2,8-11,14-16H2,1H3
InChIKeyVTRBEISIQJNLSP-UHFFFAOYSA-N
XLogP3.52
TPSA87.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate?
The IUPAC name of ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate (CID 67490220) is ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate is CCOC(=O)CN(c1cccc2cc(C3=NCC(CN4CCOCC4)S3)[nH]c12)S(=O)c1cccs1.
What is the InChIKey of ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate?
The InChIKey is VTRBEISIQJNLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S3/c1-2-32-21(29)16-28(35(30)22-7-4-12-33-22)20-6-3-5-17-13-19(26-23(17)20)24-25-14-18(34-24)15-27-8-10-31-11-9-27/h3-7,12-13,18,26H,2,8-11,14-16H2,1H3.
What are the key properties of ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate?
ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate has a molecular weight of 532.71 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-yl]-thiophen-2-ylsulfinylamino]acetate is sourced from PubChem (CID 67490220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).