acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate

C50H61Cl2NO11S2 — CID 161357567

IUPACacetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
SMILESCC#N.CCOC(C)=O.CCc1cc(Cl)cc(OC[C@H]2C(=O)CCC2CCCc2ccc(C(=O)OC)s2)c1.O=C(O)c1ccc(CCCC2CCC(=O)[C@@H]2COc2cc(Cl)cc(CO)c2)s1
InChIInChI=1S/C23H27ClO4S.C21H23ClO5S.C4H8O2.C2H3N/c1-3-15-11-17(24)13-18(12-15)28-14-20-16(7-9-21(20)25)5-4-6-19-8-10-22(29-19)23(26)27-2;22-15-8-13(11-23)9-16(10-15)27-12-18-14(4-6-19(18)24)2-1-3-17-5-7-20(28-17)21(25)26;1-3-6-4(2)5;1-2-3/h8,10-13,16,20H,3-7,9,14H2,1-2H3;5,7-10,14,18,23H,1-4,6,11-12H2,(H,25,26);3H2,1-2H3;1H3/t16?,20-;14?,18-;;/m11../s1
InChIKeyVOSYMUYZQRVSGN-VFVSATHCSA-N
MW987.07 g/mol
LogP11.44
Rot. Bonds19

About acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate

acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 161357567) has the molecular formula C50H61Cl2NO11S2 and a molecular weight of 987.07 g/mol. Its IUPAC name is acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameacetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID161357567
Molecular FormulaC50H61Cl2NO11S2
Molecular Weight987.07 g/mol
Exact Mass985.31
IUPAC Nameacetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
SMILESCC#N.CCOC(C)=O.CCc1cc(Cl)cc(OC[C@H]2C(=O)CCC2CCCc2ccc(C(=O)OC)s2)c1.O=C(O)c1ccc(CCCC2CCC(=O)[C@@H]2COc2cc(Cl)cc(CO)c2)s1
InChIInChI=1S/C23H27ClO4S.C21H23ClO5S.C4H8O2.C2H3N/c1-3-15-11-17(24)13-18(12-15)28-14-20-16(7-9-21(20)25)5-4-6-19-8-10-22(29-19)23(26)27-2;22-15-8-13(11-23)9-16(10-15)27-12-18-14(4-6-19(18)24)2-1-3-17-5-7-20(28-17)21(25)26;1-3-6-4(2)5;1-2-3/h8,10-13,16,20H,3-7,9,14H2,1-2H3;5,7-10,14,18,23H,1-4,6,11-12H2,(H,25,26);3H2,1-2H3;1H3/t16?,20-;14?,18-;;/m11../s1
InChIKeyVOSYMUYZQRVSGN-VFVSATHCSA-N
XLogP11.44
TPSA186.52 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.07
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate with MolForge

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Related Compounds

5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 143891659
methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate
CID 143884307
5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59860497
dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 123734924
methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate
CID 138485312
5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89030769
5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 138485308
5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 71154814
methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 59468157
5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 24969104
propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 72536497
1,3-dichloro-5-[(3-fluorocyclopentyl)methoxy]benzene;ethane;methyl 5-butylthiophene-2-carboxylate
CID 143884275

Frequently Asked Questions

What is the IUPAC name of acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate (CID 161357567) is acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate is CC#N.CCOC(C)=O.CCc1cc(Cl)cc(OC[C@H]2C(=O)CCC2CCCc2ccc(C(=O)OC)s2)c1.O=C(O)c1ccc(CCCC2CCC(=O)[C@@H]2COc2cc(Cl)cc(CO)c2)s1.
What is the InChIKey of acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is VOSYMUYZQRVSGN-VFVSATHCSA-N. The full InChI is InChI=1S/C23H27ClO4S.C21H23ClO5S.C4H8O2.C2H3N/c1-3-15-11-17(24)13-18(12-15)28-14-20-16(7-9-21(20)25)5-4-6-19-8-10-22(29-19)23(26)27-2;22-15-8-13(11-23)9-16(10-15)27-12-18-14(4-6-19(18)24)2-1-3-17-5-7-20(28-17)21(25)26;1-3-6-4(2)5;1-2-3/h8,10-13,16,20H,3-7,9,14H2,1-2H3;5,7-10,14,18,23H,1-4,6,11-12H2,(H,25,26);3H2,1-2H3;1H3/t16?,20-;14?,18-;;/m11../s1.
What are the key properties of acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate?
acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 987.07 g/mol, XLogP of 11.44, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 161357567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).