ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C15H12N4O2S2 — CID 102524140

IUPACethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1sc2ncn3nc(-c4cccs4)nc3c2c1C
InChIInChI=1S/C15H12N4O2S2/c1-3-21-15(20)11-8(2)10-13-17-12(9-5-4-6-22-9)18-19(13)7-16-14(10)23-11/h4-7H,3H2,1-2H3
InChIKeyMTXJMQFAPMOEFE-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.55
Rot. Bonds3

About ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 102524140) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID102524140
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC Nameethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1sc2ncn3nc(-c4cccs4)nc3c2c1C
InChIInChI=1S/C15H12N4O2S2/c1-3-21-15(20)11-8(2)10-13-17-12(9-5-4-6-22-9)18-19(13)7-16-14(10)23-11/h4-7H,3H2,1-2H3
InChIKeyMTXJMQFAPMOEFE-UHFFFAOYSA-N
XLogP3.55
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24899936
4-[[2-(Dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester
CID 2998267
Ethyl 5-methyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)amino]-2-thiophen-2-ylthieno[2,3-d]pyrimidine-6-carboxylate
CID 118464677
1-[[6-(5-Tert-butyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione
CID 137644421
3-Methyl-1-[[5-methyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione
CID 137656671
Ethyl 9-methyl-3-(4-methylphenyl)thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
CID 1193258
Ethyl 5-amino-4-cyano-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 2092612
Ethyl 5-methyl-4-[(1-methylpyrazol-3-yl)amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 16258499
Methyl 2-[[11-(methoxymethyl)-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl]sulfanyl]acetate
CID 177651014
Methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 50743653
Ethyl 3,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
CID 1668790
t-Butyl-3,9-dimethylthieno[3,2-e][1,2,4]triazolo-[4,3-c]pyrimidine-8-carboxylate
CID 146170643

Frequently Asked Questions

What is the IUPAC name of ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 102524140) is ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is CCOC(=O)c1sc2ncn3nc(-c4cccs4)nc3c2c1C.
What is the InChIKey of ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is MTXJMQFAPMOEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c1-3-21-15(20)11-8(2)10-13-17-12(9-5-4-6-22-9)18-19(13)7-16-14(10)23-11/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-methyl-4-thiophen-2-yl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 102524140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).