N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide

C27H31NO5S — CID 40871155

About N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide

N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide (PubChem CID 40871155) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
• PubChem CID: 40871155
• Molecular Formula: C27H31NO5S
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.19
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
• SMILES: Cc1cc(C)c2oc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1
• InChI: InChI=1S/C27H31NO5S/c1-17-12-18(2)25-22(13-17)23(29)14-24(33-25)26(30)28(21-10-11-34(31,32)16-21)15-19-6-8-20(9-7-19)27(3,4)5/h6-9,12-14,21H,10-11,15-16H2,1-5H3/t21-/m0/s1
• InChIKey: BHZXANZRMWGRLH-NRFANRHFSA-N
• XLogP: 4.54
• TPSA: 84.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide (CID 40871155) is N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide is Cc1cc(C)c2oc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1.

What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide?

The InChIKey is BHZXANZRMWGRLH-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-17-12-18(2)25-22(13-17)23(29)14-24(33-25)26(30)28(21-10-11-34(31,32)16-21)15-19-6-8-20(9-7-19)27(3,4)5/h6-9,12-14,21H,10-11,15-16H2,1-5H3/t21-/m0/s1.

What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide?

N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide has a molecular weight of 481.61 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 40871155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).