ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane

C30H39N3O7S — CID 163385164

About ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane

ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane (PubChem CID 163385164) has the molecular formula C30H39N3O7S and a molecular weight of 585.72 g/mol. Its IUPAC name is ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane.

Molecular Properties

• Compound Name: ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane
• PubChem CID: 163385164
• Molecular Formula: C30H39N3O7S
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.25
• IUPAC Name: ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane
• SMILES: CC.COCc1c(C(C=O)OC(=O)CNC(=O)OC(C)(C)C)cc2n(c1=O)Cc1cc3ccccc3nc1-2.CSC
• InChI: InChI=1S/C26H27N3O7.C2H6S.C2H6/c1-26(2,3)36-25(33)27-11-22(31)35-21(13-30)17-10-20-23-16(9-15-7-5-6-8-19(15)28-23)12-29(20)24(32)18(17)14-34-4;1-3-2;1-2/h5-10,13,21H,11-12,14H2,1-4H3,(H,27,33);1-2H3;1-2H3
• InChIKey: LFURYZYOGLDESL-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 125.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane?

The IUPAC name of ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane (CID 163385164) is ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane.

What is the SMILES notation for ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane?

The canonical SMILES for ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane is CC.COCc1c(C(C=O)OC(=O)CNC(=O)OC(C)(C)C)cc2n(c1=O)Cc1cc3ccccc3nc1-2.CSC.

What is the InChIKey of ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane?

The InChIKey is LFURYZYOGLDESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7.C2H6S.C2H6/c1-26(2,3)36-25(33)27-11-22(31)35-21(13-30)17-10-20-23-16(9-15-7-5-6-8-19(15)28-23)12-29(20)24(32)18(17)14-34-4;1-3-2;1-2/h5-10,13,21H,11-12,14H2,1-4H3,(H,27,33);1-2H3;1-2H3.

What are the key properties of ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane?

ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane has a molecular weight of 585.72 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methylsulfanylmethane is sourced from PubChem (CID 163385164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).