[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

C20H21FN2O3S — CID 7435838

IUPAC[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)[C@@H](OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3S/c1-12(2)18(19(24)22-11-13-4-6-14(21)7-5-13)26-20(25)16-10-17-15(23(16)3)8-9-27-17/h4-10,12,18H,11H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyHQRHALRWGMEPAM-GOSISDBHSA-N
MW388.46 g/mol
LogP3.88
Rot. Bonds6

About [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate

[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 7435838) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID7435838
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)[C@@H](OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3S/c1-12(2)18(19(24)22-11-13-4-6-14(21)7-5-13)26-20(25)16-10-17-15(23(16)3)8-9-27-17/h4-10,12,18H,11H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyHQRHALRWGMEPAM-GOSISDBHSA-N
XLogP3.88
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 3228511
[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470122
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 7435832
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 7435820
4-(cyclobutylmethyl)-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039244
4-[(4-tert-butylphenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848585
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103085
[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470123
2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 24695966
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
N-[(2-chlorophenyl)methyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 3225317
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383038

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 7435838) is [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is CC(C)[C@@H](OC(=O)c1cc2sccc2n1C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is HQRHALRWGMEPAM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-12(2)18(19(24)22-11-13-4-6-14(21)7-5-13)26-20(25)16-10-17-15(23(16)3)8-9-27-17/h4-10,12,18H,11H2,1-3H3,(H,22,24)/t18-/m1/s1.
What are the key properties of [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate?
[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 7435838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).