1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one

C26H26ClNO3S — CID 157465214

IUPAC1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one
SMILESCc1ccsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2c(C)cccc2Cl)cc1
InChIInChI=1S/C26H26ClNO3S/c1-16-4-3-5-21(27)24(16)26(31)28-15-20(29)14-22(28)23(30)11-8-18-6-9-19(10-7-18)25-17(2)12-13-32-25/h3-7,9-10,12-13,20,22,29H,8,11,14-15H2,1-2H3/t20-,22+/m1/s1
InChIKeyKQTPCMYODHSBBW-IRLDBZIGSA-N
MW468.02 g/mol
LogP5.46
Rot. Bonds6

About 1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one

1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one (PubChem CID 157465214) has the molecular formula C26H26ClNO3S and a molecular weight of 468.02 g/mol. Its IUPAC name is 1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one
PubChem CID157465214
Molecular FormulaC26H26ClNO3S
Molecular Weight468.02 g/mol
Exact Mass467.13
IUPAC Name1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one
SMILESCc1ccsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2c(C)cccc2Cl)cc1
InChIInChI=1S/C26H26ClNO3S/c1-16-4-3-5-21(27)24(16)26(31)28-15-20(29)14-22(28)23(30)11-8-18-6-9-19(10-7-18)25-17(2)12-13-32-25/h3-7,9-10,12-13,20,22,29H,8,11,14-15H2,1-2H3/t20-,22+/m1/s1
InChIKeyKQTPCMYODHSBBW-IRLDBZIGSA-N
XLogP5.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,4R)-1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;1-[(2S,4R)-1-(2,6-dimethylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one;1-[(2S,4R)-4-hydroxy-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-1-one
CID 160552448
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one
CID 159076231
[4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea
CID 158909535
2-amino-3,3,3-trifluoro-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]propan-1-one
CID 157064546
1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one
CID 159636661
(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione
CID 159707617
4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide
CID 147474766
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-2-yl]propan-1-one
CID 158914881
(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 158052429
(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione
CID 157052258
N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide
CID 157104709
2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one
CID 157186647

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one (CID 157465214) is 1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one is Cc1ccsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2c(C)cccc2Cl)cc1.
What is the InChIKey of 1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one?
The InChIKey is KQTPCMYODHSBBW-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H26ClNO3S/c1-16-4-3-5-21(27)24(16)26(31)28-15-20(29)14-22(28)23(30)11-8-18-6-9-19(10-7-18)25-17(2)12-13-32-25/h3-7,9-10,12-13,20,22,29H,8,11,14-15H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of 1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one?
1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one has a molecular weight of 468.02 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one is sourced from PubChem (CID 157465214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).