(Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol

C23H27NO7S2 — CID 24895758

IUPAC(Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccccc1SCC(O)CN[C@@H]1COc2ccccc2SC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23NO3S2.C4H4O4/c1-22-16-6-2-4-8-18(16)25-13-15(21)10-20-14-11-23-17-7-3-5-9-19(17)24-12-14;5-3(6)1-2-4(7)8/h2-9,14-15,20-21H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15?;/m1./s1
InChIKeyBOKLHJFLXMXFAO-XYVADVQMSA-N
MW493.60 g/mol
LogP3.00
Rot. Bonds9

About (Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol

(Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol (PubChem CID 24895758) has the molecular formula C23H27NO7S2 and a molecular weight of 493.60 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
PubChem CID24895758
Molecular FormulaC23H27NO7S2
Molecular Weight493.60 g/mol
Exact Mass493.12
IUPAC Name(Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccccc1SCC(O)CN[C@@H]1COc2ccccc2SC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H23NO3S2.C4H4O4/c1-22-16-6-2-4-8-18(16)25-13-15(21)10-20-14-11-23-17-7-3-5-9-19(17)24-12-14;5-3(6)1-2-4(7)8/h2-9,14-15,20-21H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15?;/m1./s1
InChIKeyBOKLHJFLXMXFAO-XYVADVQMSA-N
XLogP3.00
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 21055350
1-(3,4-dihydro-2H-1,5-benzoxathiepin-3-ylamino)-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 10199617
[(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate
CID 24895766
2-[(2S)-3-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-2-methylpropyl]sulfanyl-6-methoxyphenol
CID 21055296
(3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055348
(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055306
N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055364
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
2-amino-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-phenylacetamide
CID 119319309
3-[[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]amino]propanoic acid
CID 154802130
1-(cyclopropylamino)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 43166334
4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid
CID 77075793

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of (Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol (CID 24895758) is (Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol is COc1ccccc1SCC(O)CN[C@@H]1COc2ccccc2SC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is BOKLHJFLXMXFAO-XYVADVQMSA-N. The full InChI is InChI=1S/C19H23NO3S2.C4H4O4/c1-22-16-6-2-4-8-18(16)25-13-15(21)10-20-14-11-23-17-7-3-5-9-19(17)24-12-14;5-3(6)1-2-4(7)8/h2-9,14-15,20-21H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15?;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol?
(Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol has a molecular weight of 493.60 g/mol, XLogP of 3.00, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 24895758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).