ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate

C28H32N2O5S2 — CID 139917074

About ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate (PubChem CID 139917074) has the molecular formula C28H32N2O5S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate
• PubChem CID: 139917074
• Molecular Formula: C28H32N2O5S2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.18
• IUPAC Name: ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc4c(s3)SCCC4NC(=O)OC(C)(C)C)ccn2c1=O
• InChI: InChI=1S/C28H32N2O5S2/c1-6-34-25(32)20-13-18(16-7-8-16)23-15(2)17(9-11-30(23)24(20)31)22-14-19-21(10-12-36-26(19)37-22)29-27(33)35-28(3,4)5/h9,11,13-14,16,21H,6-8,10,12H2,1-5H3,(H,29,33)
• InChIKey: XWTHEWFGGJIJRJ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate (CID 139917074) is ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc4c(s3)SCCC4NC(=O)OC(C)(C)C)ccn2c1=O.

What is the InChIKey of ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate?

The InChIKey is XWTHEWFGGJIJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S2/c1-6-34-25(32)20-13-18(16-7-8-16)23-15(2)17(9-11-30(23)24(20)31)22-14-19-21(10-12-36-26(19)37-22)29-27(33)35-28(3,4)5/h9,11,13-14,16,21H,6-8,10,12H2,1-5H3,(H,29,33).

What are the key properties of ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate?

ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate has a molecular weight of 540.71 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-9-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 139917074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).