9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate

C35H32Cl2N2O4S — CID 143008755

About 9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate

9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate (PubChem CID 143008755) has the molecular formula C35H32Cl2N2O4S and a molecular weight of 647.62 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate
• PubChem CID: 143008755
• Molecular Formula: C35H32Cl2N2O4S
• Molecular Weight: 647.62 g/mol
• Exact Mass: 646.15
• IUPAC Name: 9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate
• SMILES: C[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1
• InChI: InChI=1S/C35H32Cl2N2O4S/c1-21(18-31(41)43-20-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29)35(42)38-24-12-15-39(16-13-24)30(40)11-10-22-19-23-14-17-44-34(23)33(37)32(22)36/h2-11,14,17,19,21,24,29H,12-13,15-16,18,20H2,1H3,(H,38,42)/b11-10+/t21-/m0/s1
• InChIKey: SGZNZUNVHHEFJP-ZJVMWOEPSA-N
• XLogP: 7.71
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.62
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate?

The IUPAC name of 9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate (CID 143008755) is 9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate?

The canonical SMILES for 9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate is C[C@@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1.

What is the InChIKey of 9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate?

The InChIKey is SGZNZUNVHHEFJP-ZJVMWOEPSA-N. The full InChI is InChI=1S/C35H32Cl2N2O4S/c1-21(18-31(41)43-20-29-27-8-4-2-6-25(27)26-7-3-5-9-28(26)29)35(42)38-24-12-15-39(16-13-24)30(40)11-10-22-19-23-14-17-44-34(23)33(37)32(22)36/h2-11,14,17,19,21,24,29H,12-13,15-16,18,20H2,1H3,(H,38,42)/b11-10+/t21-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate?

9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate has a molecular weight of 647.62 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl (3S)-4-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidin-4-yl]amino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 143008755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).