3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide

C27H24ClFN2O4S — CID 3194329

About 3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 3194329) has the molecular formula C27H24ClFN2O4S and a molecular weight of 527.02 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 3194329
• Molecular Formula: C27H24ClFN2O4S
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.11
• IUPAC Name: 3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(c1sc2cc(F)ccc2c1Cl)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1
• InChI: InChI=1S/C27H24ClFN2O4S/c28-24-19-7-6-17(29)12-23(19)36-25(24)27(33)31(18-4-2-1-3-5-18)14-16-10-15-11-21-22(35-9-8-34-21)13-20(15)30-26(16)32/h6-7,10-13,18H,1-5,8-9,14H2,(H,30,32)
• InChIKey: MDRLYBWXFMOBNI-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 71.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide (CID 3194329) is 3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide is O=C(c1sc2cc(F)ccc2c1Cl)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1.

What is the InChIKey of 3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is MDRLYBWXFMOBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O4S/c28-24-19-7-6-17(29)12-23(19)36-25(24)27(33)31(18-4-2-1-3-5-18)14-16-10-15-11-21-22(35-9-8-34-21)13-20(15)30-26(16)32/h6-7,10-13,18H,1-5,8-9,14H2,(H,30,32).

What are the key properties of 3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 527.02 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-cyclohexyl-6-fluoro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3194329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).