N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide

C27H31N3O5S — CID 143330024

IUPACN-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)C(=O)N(c1ccc(CS(=O)NC(C)(C)C)cc1C)C2=O
InChIInChI=1S/C27H31N3O5S/c1-7-34-23-18-10-9-13-28-22(18)24(35-8-2)21-20(23)25(31)30(26(21)32)19-12-11-17(14-16(19)3)15-36(33)29-27(4,5)6/h9-14,29H,7-8,15H2,1-6H3
InChIKeyKLRZFPWKGFZIFW-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.69
Rot. Bonds8

About N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide

N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide (PubChem CID 143330024) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide.

Molecular Properties

Compound NameN-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide
PubChem CID143330024
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC NameN-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)C(=O)N(c1ccc(CS(=O)NC(C)(C)C)cc1C)C2=O
InChIInChI=1S/C27H31N3O5S/c1-7-34-23-18-10-9-13-28-22(18)24(35-8-2)21-20(23)25(31)30(26(21)32)19-12-11-17(14-16(19)3)15-36(33)29-27(4,5)6/h9-14,29H,7-8,15H2,1-6H3
InChIKeyKLRZFPWKGFZIFW-UHFFFAOYSA-N
XLogP4.69
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide?
The IUPAC name of N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide (CID 143330024) is N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide.
What is the SMILES notation for N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide?
The canonical SMILES for N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide is CCOc1c2c(c(OCC)c3ncccc13)C(=O)N(c1ccc(CS(=O)NC(C)(C)C)cc1C)C2=O.
What is the InChIKey of N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide?
The InChIKey is KLRZFPWKGFZIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-7-34-23-18-10-9-13-28-22(18)24(35-8-2)21-20(23)25(31)30(26(21)32)19-12-11-17(14-16(19)3)15-36(33)29-27(4,5)6/h9-14,29H,7-8,15H2,1-6H3.
What are the key properties of N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide?
N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide has a molecular weight of 509.63 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[4-(5,9-diethoxy-6,8-dioxopyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methanesulfinamide is sourced from PubChem (CID 143330024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).