6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene

C40H43N5O5S — CID 142941860

About 6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene

6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene (PubChem CID 142941860) has the molecular formula C40H43N5O5S and a molecular weight of 705.88 g/mol. Its IUPAC name is 6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene.

Molecular Properties

• Compound Name: 6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene
• PubChem CID: 142941860
• Molecular Formula: C40H43N5O5S
• Molecular Weight: 705.88 g/mol
• Exact Mass: 705.30
• IUPAC Name: 6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene
• SMILES: CSN(C)c1ccc2oc(C(=O)NCC(=O)N3CCN(c4ccccc4CN4CCCC4=O)CC3)cc(=O)c2c1.Cc1ccc2ccccc2c1
• InChI: InChI=1S/C29H33N5O5S.C11H10/c1-31(40-2)21-9-10-25-22(16-21)24(35)17-26(39-25)29(38)30-18-28(37)33-14-12-32(13-15-33)23-7-4-3-6-20(23)19-34-11-5-8-27(34)36;1-9-6-7-10-4-2-3-5-11(10)8-9/h3-4,6-7,9-10,16-17H,5,8,11-15,18-19H2,1-2H3,(H,30,38);2-8H,1H3
• InChIKey: FZZHOUDXQRQXIE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 106.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.88
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene?

The IUPAC name of 6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene (CID 142941860) is 6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene.

What is the SMILES notation for 6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene?

The canonical SMILES for 6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene is CSN(C)c1ccc2oc(C(=O)NCC(=O)N3CCN(c4ccccc4CN4CCCC4=O)CC3)cc(=O)c2c1.Cc1ccc2ccccc2c1.

What is the InChIKey of 6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene?

The InChIKey is FZZHOUDXQRQXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S.C11H10/c1-31(40-2)21-9-10-25-22(16-21)24(35)17-26(39-25)29(38)30-18-28(37)33-14-12-32(13-15-33)23-7-4-3-6-20(23)19-34-11-5-8-27(34)36;1-9-6-7-10-4-2-3-5-11(10)8-9/h3-4,6-7,9-10,16-17H,5,8,11-15,18-19H2,1-2H3,(H,30,38);2-8H,1H3.

What are the key properties of 6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene?

6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene has a molecular weight of 705.88 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[methyl(methylsulfanyl)amino]-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide;2-methylnaphthalene is sourced from PubChem (CID 142941860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).