methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H27BrN2O3S — CID 43924333

About methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 43924333) has the molecular formula C23H27BrN2O3S and a molecular weight of 491.45 g/mol. Its IUPAC name is methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 43924333
• Molecular Formula: C23H27BrN2O3S
• Molecular Weight: 491.45 g/mol
• Exact Mass: 490.09
• IUPAC Name: methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C2CCCN(Cc3cccc(Br)c3)C2)sc2c1CCCC2
• InChI: InChI=1S/C23H27BrN2O3S/c1-29-23(28)20-18-9-2-3-10-19(18)30-22(20)25-21(27)16-7-5-11-26(14-16)13-15-6-4-8-17(24)12-15/h4,6,8,12,16H,2-3,5,7,9-11,13-14H2,1H3,(H,25,27)
• InChIKey: SQCKXPUXTINGOL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 43924333) is methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCCN(Cc3cccc(Br)c3)C2)sc2c1CCCC2.

What is the InChIKey of methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is SQCKXPUXTINGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O3S/c1-29-23(28)20-18-9-2-3-10-19(18)30-22(20)25-21(27)16-7-5-11-26(14-16)13-15-6-4-8-17(24)12-15/h4,6,8,12,16H,2-3,5,7,9-11,13-14H2,1H3,(H,25,27).

What are the key properties of methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 491.45 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 43924333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).