ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C30H31N3O3S2 — CID 23830029

About ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 23830029) has the molecular formula C30H31N3O3S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 23830029
• Molecular Formula: C30H31N3O3S2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.18
• IUPAC Name: ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2sc3nc4c(cc3c2N)CC(c2ccccc2)CC4)sc2c1CCCCC2
• InChI: InChI=1S/C30H31N3O3S2/c1-2-36-30(35)24-20-11-7-4-8-12-23(20)37-29(24)33-27(34)26-25(31)21-16-19-15-18(17-9-5-3-6-10-17)13-14-22(19)32-28(21)38-26/h3,5-6,9-10,16,18H,2,4,7-8,11-15,31H2,1H3,(H,33,34)
• InChIKey: OKLSBWDQUCPTDB-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 23830029) is ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc3nc4c(cc3c2N)CC(c2ccccc2)CC4)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is OKLSBWDQUCPTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3S2/c1-2-36-30(35)24-20-11-7-4-8-12-23(20)37-29(24)33-27(34)26-25(31)21-16-19-15-18(17-9-5-3-6-10-17)13-14-22(19)32-28(21)38-26/h3,5-6,9-10,16,18H,2,4,7-8,11-15,31H2,1H3,(H,33,34).

What are the key properties of ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 545.73 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-amino-6-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23830029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).