methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C27H28BrN3O3S2 — CID 5237616

About methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 5237616) has the molecular formula C27H28BrN3O3S2 and a molecular weight of 586.58 g/mol. Its IUPAC name is methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 5237616
• Molecular Formula: C27H28BrN3O3S2
• Molecular Weight: 586.58 g/mol
• Exact Mass: 585.08
• IUPAC Name: methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(N2C(N)=C(C#N)C(c3ccc(Br)s3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2
• InChI: InChI=1S/C27H28BrN3O3S2/c1-27(2)11-16-23(17(32)12-27)21(19-9-10-20(28)35-19)15(13-29)24(30)31(16)25-22(26(33)34-3)14-7-5-4-6-8-18(14)36-25/h9-10,21H,4-8,11-12,30H2,1-3H3
• InChIKey: FEQCHGUGRHWYAI-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 96.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 5237616) is methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(N2C(N)=C(C#N)C(c3ccc(Br)s3)C3=C2CC(C)(C)CC3=O)sc2c1CCCCC2.

What is the InChIKey of methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is FEQCHGUGRHWYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O3S2/c1-27(2)11-16-23(17(32)12-27)21(19-9-10-20(28)35-19)15(13-29)24(30)31(16)25-22(26(33)34-3)14-7-5-4-6-8-18(14)36-25/h9-10,21H,4-8,11-12,30H2,1-3H3.

What are the key properties of methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 586.58 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-amino-4-(5-bromothiophen-2-yl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5237616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).