4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline

C19H17NO3S2 — CID 101208191

IUPAC4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline
SMILESCOc1ccc(N[C@@H](c2cccs2)[C@@H]2Oc3ccccc3S2=O)cc1
InChIInChI=1S/C19H17NO3S2/c1-22-14-10-8-13(9-11-14)20-18(16-6-4-12-24-16)19-23-15-5-2-3-7-17(15)25(19)21/h2-12,18-20H,1H3/t18-,19+,25?/m0/s1
InChIKeyMZNYPIZDXWNCHQ-HPLQXTBUSA-N
MW371.48 g/mol
LogP4.44
Rot. Bonds5

About 4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline

4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline (PubChem CID 101208191) has the molecular formula C19H17NO3S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline
PubChem CID101208191
Molecular FormulaC19H17NO3S2
Molecular Weight371.48 g/mol
Exact Mass371.06
IUPAC Name4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline
SMILESCOc1ccc(N[C@@H](c2cccs2)[C@@H]2Oc3ccccc3S2=O)cc1
InChIInChI=1S/C19H17NO3S2/c1-22-14-10-8-13(9-11-14)20-18(16-6-4-12-24-16)19-23-15-5-2-3-7-17(15)25(19)21/h2-12,18-20H,1H3/t18-,19+,25?/m0/s1
InChIKeyMZNYPIZDXWNCHQ-HPLQXTBUSA-N
XLogP4.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(S)-[(2R,3S)-3-oxo-1,3λ4-benzoxathiol-2-yl]-[4-(trifluoromethyl)phenyl]methyl]aniline
CID 11133829
methyl 2-(4-methoxyanilino)-2-thiophen-2-ylacetate
CID 61346939
4-[(R)-(4-methoxyanilino)-[(2S)-1-oxo-2,3-dihydro-1-benzothiophen-2-yl]methyl]-N,N-dimethylaniline
CID 102406083
dimethyl 2-[(2S)-2-(4-methoxyanilino)-2-thiophen-2-ylethyl]propanedioate
CID 146167349
2-[(S)-(4-methoxyanilino)-thiophen-2-ylmethyl]-4,4-dimethyl-3-phenylcyclobut-2-en-1-one
CID 102195292
N-[cyclopentyl(thiophen-2-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 42960691
(2R)-2-[(S)-(4-methoxyanilino)-phenylmethyl]-4-methyl-2H-furan-5-one
CID 100993365
N-[cyclopentyl(thiophen-2-yl)methyl]-4-methylaniline
CID 43765836
2,5-dimethoxy-N-[oxan-4-yl(thiophen-2-yl)methyl]benzenesulfonamide
CID 134161844
N-[cyclopentyl(thiophen-2-yl)methyl]-3-fluoro-4-methoxyaniline
CID 43775939
3,5-dimethoxy-N-(1-thiophen-2-ylethyl)aniline
CID 43192817
2-(4-methoxyanilino)-2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 131902191

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline?
The IUPAC name of 4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline (CID 101208191) is 4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline?
The canonical SMILES for 4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline is COc1ccc(N[C@@H](c2cccs2)[C@@H]2Oc3ccccc3S2=O)cc1.
What is the InChIKey of 4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline?
The InChIKey is MZNYPIZDXWNCHQ-HPLQXTBUSA-N. The full InChI is InChI=1S/C19H17NO3S2/c1-22-14-10-8-13(9-11-14)20-18(16-6-4-12-24-16)19-23-15-5-2-3-7-17(15)25(19)21/h2-12,18-20H,1H3/t18-,19+,25?/m0/s1.
What are the key properties of 4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline?
4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline has a molecular weight of 371.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(S)-[(2R)-3-oxo-1,3λ4-benzoxathiol-2-yl]-thiophen-2-ylmethyl]aniline is sourced from PubChem (CID 101208191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).