(2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid

C28H33ClN4O6S2 — CID 87500047

IUPAC(2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid
SMILESCOc1cc(CCN([C@H](C(N)=O)C(C)C)S(C)(=O)=O)ccc1OCC#Cc1ccc(Cl)cc1.O=C(S)n1ccnc1
InChIInChI=1S/C24H29ClN2O5S.C4H4N2OS/c1-17(2)23(24(26)28)27(33(4,29)30)14-13-19-9-12-21(22(16-19)31-3)32-15-5-6-18-7-10-20(25)11-8-18;7-4(8)6-2-1-5-3-6/h7-12,16-17,23H,13-15H2,1-4H3,(H2,26,28);1-3H,(H,7,8)/t23-;/m0./s1
InChIKeyNEZYDJJMPRGWJM-BQAIUKQQSA-N
MW621.18 g/mol
LogP3.87
Rot. Bonds10

About (2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid

(2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid (PubChem CID 87500047) has the molecular formula C28H33ClN4O6S2 and a molecular weight of 621.18 g/mol. Its IUPAC name is (2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid
PubChem CID87500047
Molecular FormulaC28H33ClN4O6S2
Molecular Weight621.18 g/mol
Exact Mass620.15
IUPAC Name(2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid
SMILESCOc1cc(CCN([C@H](C(N)=O)C(C)C)S(C)(=O)=O)ccc1OCC#Cc1ccc(Cl)cc1.O=C(S)n1ccnc1
InChIInChI=1S/C24H29ClN2O5S.C4H4N2OS/c1-17(2)23(24(26)28)27(33(4,29)30)14-13-19-9-12-21(22(16-19)31-3)32-15-5-6-18-7-10-20(25)11-8-18;7-4(8)6-2-1-5-3-6/h7-12,16-17,23H,13-15H2,1-4H3,(H2,26,28);1-3H,(H,7,8)/t23-;/m0./s1
InChIKeyNEZYDJJMPRGWJM-BQAIUKQQSA-N
XLogP3.87
TPSA133.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.18
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-N-[(2S)-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 175407430
N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide
CID 141470644
[[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid
CID 155012490
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide;N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]butanamide
CID 161495570
N-[2-[3-methoxy-4-(3-phenylprop-2-ynoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
CID 21337013
(5-chloro-2-methoxyphenyl)-imidazol-1-ylmethanone
CID 68987646
(2S)-2-(methanesulfonamido)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]propanamide
CID 11349573
(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-ethylpropanamide
CID 8681988
N-(3-aminopropyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 22954106
1-[3-(3,4-dimethoxyphenyl)propyl]imidazole
CID 69084097
2-[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 4004759
4-(isocyanomethyl)-2-methoxy-1-(3-phenylprop-2-ynoxy)benzene
CID 22982884

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid?
The IUPAC name of (2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid (CID 87500047) is (2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid.
What is the SMILES notation for (2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid?
The canonical SMILES for (2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid is COc1cc(CCN([C@H](C(N)=O)C(C)C)S(C)(=O)=O)ccc1OCC#Cc1ccc(Cl)cc1.O=C(S)n1ccnc1.
What is the InChIKey of (2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid?
The InChIKey is NEZYDJJMPRGWJM-BQAIUKQQSA-N. The full InChI is InChI=1S/C24H29ClN2O5S.C4H4N2OS/c1-17(2)23(24(26)28)27(33(4,29)30)14-13-19-9-12-21(22(16-19)31-3)32-15-5-6-18-7-10-20(25)11-8-18;7-4(8)6-2-1-5-3-6/h7-12,16-17,23H,13-15H2,1-4H3,(H2,26,28);1-3H,(H,7,8)/t23-;/m0./s1.
What are the key properties of (2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid?
(2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid has a molecular weight of 621.18 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl-methylsulfonylamino]-3-methylbutanamide;imidazole-1-carbothioic S-acid is sourced from PubChem (CID 87500047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).