propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate

C26H24BrN3O3S2 — CID 23774793

About propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate

propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate (PubChem CID 23774793) has the molecular formula C26H24BrN3O3S2 and a molecular weight of 570.53 g/mol. Its IUPAC name is propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate
• PubChem CID: 23774793
• Molecular Formula: C26H24BrN3O3S2
• Molecular Weight: 570.53 g/mol
• Exact Mass: 569.04
• IUPAC Name: propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate
• SMILES: CC(C)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1sc2nc3c(cc2c1N)CCCC3
• InChI: InChI=1S/C26H24BrN3O3S2/c1-13(2)33-26(32)20-18(14-7-9-16(27)10-8-14)12-34-25(20)30-23(31)22-21(28)17-11-15-5-3-4-6-19(15)29-24(17)35-22/h7-13H,3-6,28H2,1-2H3,(H,30,31)
• InChIKey: LFJSMUTWFXZYRP-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.53
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate?

The IUPAC name of propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate (CID 23774793) is propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate is CC(C)OC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1sc2nc3c(cc2c1N)CCCC3.

What is the InChIKey of propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate?

The InChIKey is LFJSMUTWFXZYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O3S2/c1-13(2)33-26(32)20-18(14-7-9-16(27)10-8-14)12-34-25(20)30-23(31)22-21(28)17-11-15-5-3-4-6-19(15)29-24(17)35-22/h7-13H,3-6,28H2,1-2H3,(H,30,31).

What are the key properties of propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate?

propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate has a molecular weight of 570.53 g/mol, XLogP of 7.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-4-(4-bromophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 23774793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).