ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C29H29N5O3S2 — CID 23970118

About ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 23970118) has the molecular formula C29H29N5O3S2 and a molecular weight of 559.72 g/mol. Its IUPAC name is ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 23970118
• Molecular Formula: C29H29N5O3S2
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.17
• IUPAC Name: ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(CC)cc4)c3c2N)sc2c1CCCCC2
• InChI: InChI=1S/C29H29N5O3S2/c1-3-15-10-12-16(13-11-15)20-18(14-30)25(32)33-28-22(20)23(31)24(39-28)26(35)34-27-21(29(36)37-4-2)17-8-6-5-7-9-19(17)38-27/h10-13H,3-9,31H2,1-2H3,(H2,32,33)(H,34,35)
• InChIKey: MAFLYHGAXXUJDY-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 144.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 23970118) is ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc3nc(N)c(C#N)c(-c4ccc(CC)cc4)c3c2N)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is MAFLYHGAXXUJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S2/c1-3-15-10-12-16(13-11-15)20-18(14-30)25(32)33-28-22(20)23(31)24(39-28)26(35)34-27-21(29(36)37-4-2)17-8-6-5-7-9-19(17)38-27/h10-13H,3-9,31H2,1-2H3,(H2,32,33)(H,34,35).

What are the key properties of ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 559.72 g/mol, XLogP of 6.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3,6-diamino-5-cyano-4-(4-ethylphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23970118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).