methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate

C25H20ClN5O5S2 — CID 50906862

About methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate

methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 50906862) has the molecular formula C25H20ClN5O5S2 and a molecular weight of 570.05 g/mol. Its IUPAC name is methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate
• PubChem CID: 50906862
• Molecular Formula: C25H20ClN5O5S2
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.06
• IUPAC Name: methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1sc2cc(Nc3c(C(=O)OC)sc4cc(Nc5cc(OC)ccc5Cl)cnc34)cnc2c1N
• InChI: InChI=1S/C25H20ClN5O5S2/c1-34-13-4-5-14(26)15(8-13)30-11-6-17-20(29-9-11)21(23(38-17)25(33)36-3)31-12-7-16-19(28-10-12)18(27)22(37-16)24(32)35-2/h4-10,30-31H,27H2,1-3H3
• InChIKey: GCNSAHJSWJOGOB-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 137.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate?

The IUPAC name of methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate (CID 50906862) is methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1sc2cc(Nc3c(C(=O)OC)sc4cc(Nc5cc(OC)ccc5Cl)cnc34)cnc2c1N.

What is the InChIKey of methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate?

The InChIKey is GCNSAHJSWJOGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O5S2/c1-34-13-4-5-14(26)15(8-13)30-11-6-17-20(29-9-11)21(23(38-17)25(33)36-3)31-12-7-16-19(28-10-12)18(27)22(37-16)24(32)35-2/h4-10,30-31H,27H2,1-3H3.

What are the key properties of methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate?

methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 570.05 g/mol, XLogP of 6.21, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3-amino-2-methoxycarbonylthieno[3,2-b]pyridin-6-yl)amino]-6-(2-chloro-5-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 50906862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).