ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C29H27N3O4S2 — CID 2443402

IUPACethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)N2NC(c3ccc4ccccc4c3)=C[C@@H]2c2ccc(OC)cc2)n1
InChIInChI=1S/C29H27N3O4S2/c1-3-36-28(34)15-23-17-37-29(30-23)38-18-27(33)32-26(20-10-12-24(35-2)13-11-20)16-25(31-32)22-9-8-19-6-4-5-7-21(19)14-22/h4-14,16-17,26,31H,3,15,18H2,1-2H3/t26-/m1/s1
InChIKeyULUCWDKISHLHNI-AREMUKBSSA-N
MW545.69 g/mol
LogP5.63
Rot. Bonds9

About ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 2443402) has the molecular formula C29H27N3O4S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID2443402
Molecular FormulaC29H27N3O4S2
Molecular Weight545.69 g/mol
Exact Mass545.14
IUPAC Nameethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)N2NC(c3ccc4ccccc4c3)=C[C@@H]2c2ccc(OC)cc2)n1
InChIInChI=1S/C29H27N3O4S2/c1-3-36-28(34)15-23-17-37-29(30-23)38-18-27(33)32-26(20-10-12-24(35-2)13-11-20)16-25(31-32)22-9-8-19-6-4-5-7-21(19)14-22/h4-14,16-17,26,31H,3,15,18H2,1-2H3/t26-/m1/s1
InChIKeyULUCWDKISHLHNI-AREMUKBSSA-N
XLogP5.63
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 2443402) is ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)N2NC(c3ccc4ccccc4c3)=C[C@@H]2c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is ULUCWDKISHLHNI-AREMUKBSSA-N. The full InChI is InChI=1S/C29H27N3O4S2/c1-3-36-28(34)15-23-17-37-29(30-23)38-18-27(33)32-26(20-10-12-24(35-2)13-11-20)16-25(31-32)22-9-8-19-6-4-5-7-21(19)14-22/h4-14,16-17,26,31H,3,15,18H2,1-2H3/t26-/m1/s1.
What are the key properties of ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 545.69 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-1,3-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2443402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).