1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid

C27H31N3O8S2 — CID 59888869

About 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59888869) has the molecular formula C27H31N3O8S2 and a molecular weight of 589.69 g/mol. Its IUPAC name is 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59888869
• Molecular Formula: C27H31N3O8S2
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.16
• IUPAC Name: 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(-c2cc3c(s2)C(NC(=O)OC(C)(C)C)CN(S(C)(=O)=O)C3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C27H31N3O8S2/c1-27(2,3)38-26(34)28-19-13-29(40(5,35)36)11-14-10-20(39-24(14)19)16-8-9-17-21(23(16)37-4)30(15-6-7-15)12-18(22(17)31)25(32)33/h8-10,12,15,19H,6-7,11,13H2,1-5H3,(H,28,34)(H,32,33)
• InChIKey: LOLCMESOKJUIQP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 144.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 59888869) is 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)C(NC(=O)OC(C)(C)C)CN(S(C)(=O)=O)C3)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LOLCMESOKJUIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O8S2/c1-27(2,3)38-26(34)28-19-13-29(40(5,35)36)11-14-10-20(39-24(14)19)16-8-9-17-21(23(16)37-4)30(15-6-7-15)12-18(22(17)31)25(32)33/h8-10,12,15,19H,6-7,11,13H2,1-5H3,(H,28,34)(H,32,33).

What are the key properties of 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 589.69 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-8-methoxy-7-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59888869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).