N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide

C22H26N2O4S — CID 59791803

IUPACN-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1csc2ccccc12)C(=O)N1CCC[C@@H]2OCC(=O)[C@@H]21
InChIInChI=1S/C22H26N2O4S/c1-13(2)10-16(22(27)24-9-5-7-18-20(24)17(25)11-28-18)23-21(26)15-12-29-19-8-4-3-6-14(15)19/h3-4,6,8,12-13,16,18,20H,5,7,9-11H2,1-2H3,(H,23,26)/t16-,18-,20-/m0/s1
InChIKeyXIQZBIOKKYIZOE-QRFRQXIXSA-N
MW414.53 g/mol
LogP3.00
Rot. Bonds5

About N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide

N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide (PubChem CID 59791803) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide
PubChem CID59791803
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1csc2ccccc12)C(=O)N1CCC[C@@H]2OCC(=O)[C@@H]21
InChIInChI=1S/C22H26N2O4S/c1-13(2)10-16(22(27)24-9-5-7-18-20(24)17(25)11-28-18)23-21(26)15-12-29-19-8-4-3-6-14(15)19/h3-4,6,8,12-13,16,18,20H,5,7,9-11H2,1-2H3,(H,23,26)/t16-,18-,20-/m0/s1
InChIKeyXIQZBIOKKYIZOE-QRFRQXIXSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-1-benzothiophene-3-carboxamide
CID 91506379
N-[4-methyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)pentan-2-yl]-4-(trifluoromethyl)benzamide
CID 69052038
4-(difluoromethoxy)-N-[4-methyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)pentan-2-yl]benzamide
CID 69052022
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]thiophene-3-carboxamide
CID 163431387
N-[1-[(2,3-dimethyl-4-oxooxolan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide
CID 91034750
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-3-bromobenzamide
CID 142154198
N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]-6-phenylpyridine-3-carboxamide
CID 69050177
4-methoxy-N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]benzamide
CID 69373523
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-bromobenzamide;methane;sulfane
CID 159738345
N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]-4-pyridin-3-ylthiophene-2-carboxamide
CID 91054975
N-[(2S)-1-[(3aR,6aS)-4-(1-benzothiophene-3-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 58639875
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
CID 68682366

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide (CID 59791803) is N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide is CC(C)C[C@H](NC(=O)c1csc2ccccc12)C(=O)N1CCC[C@@H]2OCC(=O)[C@@H]21.
What is the InChIKey of N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide?
The InChIKey is XIQZBIOKKYIZOE-QRFRQXIXSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-13(2)10-16(22(27)24-9-5-7-18-20(24)17(25)11-28-18)23-21(26)15-12-29-19-8-4-3-6-14(15)19/h3-4,6,8,12-13,16,18,20H,5,7,9-11H2,1-2H3,(H,23,26)/t16-,18-,20-/m0/s1.
What are the key properties of N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide?
N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aR,7aS)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 59791803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).