8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid

C31H27NO4S — CID 129027724

IUPAC8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(O[C@@H](C)c4ccc(C5COC5)cc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C31H27NO4S/c1-17-8-13-26(36-19(3)20-9-11-21(12-10-20)22-15-35-16-22)28-24(31(33)34)14-25(32-29(17)28)30-18(2)23-6-4-5-7-27(23)37-30/h4-14,19,22H,15-16H2,1-3H3,(H,33,34)/t19-/m0/s1
InChIKeyVXMLOJUTNZRCAL-IBGZPJMESA-N
MW509.63 g/mol
LogP7.69
Rot. Bonds6

About 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid

8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid (PubChem CID 129027724) has the molecular formula C31H27NO4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid
PubChem CID129027724
Molecular FormulaC31H27NO4S
Molecular Weight509.63 g/mol
Exact Mass509.17
IUPAC Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(O[C@@H](C)c4ccc(C5COC5)cc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C31H27NO4S/c1-17-8-13-26(36-19(3)20-9-11-21(12-10-20)22-15-35-16-22)28-24(31(33)34)14-25(32-29(17)28)30-18(2)23-6-4-5-7-27(23)37-30/h4-14,19,22H,15-16H2,1-3H3,(H,33,34)/t19-/m0/s1
InChIKeyVXMLOJUTNZRCAL-IBGZPJMESA-N
XLogP7.69
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 129027630
CID 129027630
CID 129027767
CID 129027767
CID 129027768
CID 129027768
CID 126750948
CID 126750948
CID 126750965
CID 126750965
CID 126750968
CID 126750968
CID 126751032
CID 126751032
CID 126751113
CID 126751113
CID 126751211
CID 126751211
CID 129027574
CID 129027574
CID 129027575
CID 129027575
CID 129027633
CID 129027633

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid?
The IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid (CID 129027724) is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(O[C@@H](C)c4ccc(C5COC5)cc4)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid?
The InChIKey is VXMLOJUTNZRCAL-IBGZPJMESA-N. The full InChI is InChI=1S/C31H27NO4S/c1-17-8-13-26(36-19(3)20-9-11-21(12-10-20)22-15-35-16-22)28-24(31(33)34)14-25(32-29(17)28)30-18(2)23-6-4-5-7-27(23)37-30/h4-14,19,22H,15-16H2,1-3H3,(H,33,34)/t19-/m0/s1.
What are the key properties of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid?
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid has a molecular weight of 509.63 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-[4-(oxetan-3-yl)phenyl]ethoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 129027724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).