2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid

C24H23NO3S — CID 139921972

IUPAC2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid
SMILESO=C(O)CSC/C=C1\CCCc2ccc(OCc3ccc4ccccc4n3)cc21
InChIInChI=1S/C24H23NO3S/c26-24(27)16-29-13-12-18-6-3-5-17-9-11-21(14-22(17)18)28-15-20-10-8-19-4-1-2-7-23(19)25-20/h1-2,4,7-12,14H,3,5-6,13,15-16H2,(H,26,27)/b18-12+
InChIKeyXHGPSGOCXBYJLE-LDADJPATSA-N
MW405.52 g/mol
LogP5.35
Rot. Bonds7

About 2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid

2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid (PubChem CID 139921972) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid
PubChem CID139921972
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid
SMILESO=C(O)CSC/C=C1\CCCc2ccc(OCc3ccc4ccccc4n3)cc21
InChIInChI=1S/C24H23NO3S/c26-24(27)16-29-13-12-18-6-3-5-17-9-11-21(14-22(17)18)28-15-20-10-8-19-4-1-2-7-23(19)25-20/h1-2,4,7-12,14H,3,5-6,13,15-16H2,(H,26,27)/b18-12+
InChIKeyXHGPSGOCXBYJLE-LDADJPATSA-N
XLogP5.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid with MolForge

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Related Compounds

2-(cyclopentylmethylidene)-7-(quinolin-2-ylmethoxy)-3,4-dihydronaphthalen-1-one
CID 54014151
(3E)-3-[5-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]propanoic acid
CID 139922083
N-[6-(quinolin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]hydroxylamine
CID 54120459
2-chloro-5-(quinolin-2-ylmethoxy)benzoic acid
CID 110168584
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
2-butyl-7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
CID 19990539
2-[1-[4-(quinolin-2-ylmethoxy)phenyl]cycloheptyl]acetic acid
CID 57179781
2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid
CID 139921957
7-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 19369485
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812
2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]propanoic acid
CID 67279206
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid (CID 139921972) is 2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid is O=C(O)CSC/C=C1\CCCc2ccc(OCc3ccc4ccccc4n3)cc21.
What is the InChIKey of 2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid?
The InChIKey is XHGPSGOCXBYJLE-LDADJPATSA-N. The full InChI is InChI=1S/C24H23NO3S/c26-24(27)16-29-13-12-18-6-3-5-17-9-11-21(14-22(17)18)28-15-20-10-8-19-4-1-2-7-23(19)25-20/h1-2,4,7-12,14H,3,5-6,13,15-16H2,(H,26,27)/b18-12+.
What are the key properties of 2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid?
2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid has a molecular weight of 405.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[7-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]ethyl]sulfanylacetic acid is sourced from PubChem (CID 139921972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).