ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H20N4O3S3 — CID 41235192

About ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 41235192) has the molecular formula C21H20N4O3S3 and a molecular weight of 472.62 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 41235192
• Molecular Formula: C21H20N4O3S3
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.07
• IUPAC Name: ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc([C@H](C)Sc3ncnc4sc5c(c34)CCC5)[nH]c(=O)c2c1C
• InChI: InChI=1S/C21H20N4O3S3/c1-4-28-21(27)15-9(2)13-17(26)24-16(25-20(13)31-15)10(3)29-18-14-11-6-5-7-12(11)30-19(14)23-8-22-18/h8,10H,4-7H2,1-3H3,(H,24,25,26)/t10-/m0/s1
• InChIKey: AXJOUGUOCWQRJY-JTQLQIEISA-N
• XLogP: 4.82
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 41235192) is ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc([C@H](C)Sc3ncnc4sc5c(c34)CCC5)[nH]c(=O)c2c1C.

What is the InChIKey of ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is AXJOUGUOCWQRJY-JTQLQIEISA-N. The full InChI is InChI=1S/C21H20N4O3S3/c1-4-28-21(27)15-9(2)13-17(26)24-16(25-20(13)31-15)10(3)29-18-14-11-6-5-7-12(11)30-19(14)23-8-22-18/h8,10H,4-7H2,1-3H3,(H,24,25,26)/t10-/m0/s1.

What are the key properties of ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 472.62 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-4-oxo-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 41235192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).