ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate

C25H23NO2S2 — CID 2395708

IUPACethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate
SMILESCCOC(=O)Cc1c(-c2cccs2)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3
InChIInChI=1S/C25H23NO2S2/c1-3-28-21(27)14-18-22(16-11-9-15(2)10-12-16)23-17-6-4-7-19(17)30-25(23)26-24(18)20-8-5-13-29-20/h5,8-13H,3-4,6-7,14H2,1-2H3
InChIKeyPAMHHBLFBYUJQU-UHFFFAOYSA-N
MW433.60 g/mol
LogP6.59
Rot. Bonds5

About ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate

ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate (PubChem CID 2395708) has the molecular formula C25H23NO2S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate
PubChem CID2395708
Molecular FormulaC25H23NO2S2
Molecular Weight433.60 g/mol
Exact Mass433.12
IUPAC Nameethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate
SMILESCCOC(=O)Cc1c(-c2cccs2)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3
InChIInChI=1S/C25H23NO2S2/c1-3-28-21(27)14-18-22(16-11-9-15(2)10-12-16)23-17-6-4-7-19(17)30-25(23)26-24(18)20-8-5-13-29-20/h5,8-13H,3-4,6-7,14H2,1-2H3
InChIKeyPAMHHBLFBYUJQU-UHFFFAOYSA-N
XLogP6.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate with MolForge

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Related Compounds

2-[12-(4-methylphenyl)-10-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetic acid
CID 30332391
methyl 2-[11-methyl-13-(4-methylphenyl)-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]acetate
CID 66597223
12-chloro-10-thiophen-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 2526639
N-(4-fluorophenyl)-10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-11-carboxamide
CID 2458778
2-methyl-5-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66603483
ethyl 2-[[2-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 27774988
4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid
CID 66597514
5-[10-methyl-12-[4-(trifluoromethyl)phenyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid
CID 90281851
2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 151594365
3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029675
(10-thiophen-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 62250836
ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate
CID 23850980

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate?
The IUPAC name of ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate (CID 2395708) is ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate.
What is the SMILES notation for ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate?
The canonical SMILES for ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate is CCOC(=O)Cc1c(-c2cccs2)nc2sc3c(c2c1-c1ccc(C)cc1)CCC3.
What is the InChIKey of ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate?
The InChIKey is PAMHHBLFBYUJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2S2/c1-3-28-21(27)14-18-22(16-11-9-15(2)10-12-16)23-17-6-4-7-19(17)30-25(23)26-24(18)20-8-5-13-29-20/h5,8-13H,3-4,6-7,14H2,1-2H3.
What are the key properties of ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate?
ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate has a molecular weight of 433.60 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[12-(4-methylphenyl)-10-thiophen-2-yl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetate is sourced from PubChem (CID 2395708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).