1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone

C21H17N3O5S — CID 27273476

IUPAC1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(N)c2[C@H]1c1ccco1
InChIInChI=1S/C21H17N3O5S/c1-10-15(11(2)25)16(14-7-4-8-29-14)17-18(22)20(30-21(17)23-10)19(26)12-5-3-6-13(9-12)24(27)28/h3-9,16,23H,22H2,1-2H3/t16-/m0/s1
InChIKeyPHIITOSAVAFUIN-INIZCTEOSA-N
MW423.45 g/mol
LogP4.48
Rot. Bonds5

About 1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone

1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone (PubChem CID 27273476) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone
PubChem CID27273476
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(N)c2[C@H]1c1ccco1
InChIInChI=1S/C21H17N3O5S/c1-10-15(11(2)25)16(14-7-4-8-29-14)17-18(22)20(30-21(17)23-10)19(26)12-5-3-6-13(9-12)24(27)28/h3-9,16,23H,22H2,1-2H3/t16-/m0/s1
InChIKeyPHIITOSAVAFUIN-INIZCTEOSA-N
XLogP4.48
TPSA128.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone
CID 2862322
(3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(3-nitrophenyl)methanone
CID 23943417
3-amino-4-(furan-2-yl)-6-methyl-N-(2-methylphenyl)-2-(3-nitrobenzoyl)thieno[2,3-b]pyridine-5-carboxamide
CID 23769743
3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
CID 10979935
prop-2-enyl 3-amino-2-cyano-4-(furan-2-yl)-6-methyl-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate
CID 645566
[3-amino-6-(2-methylpropyl)thieno[2,3-b]pyridin-2-yl]-(3-nitrophenyl)methanone
CID 23887470
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-nitrobenzamide
CID 121123486
(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(3-nitrophenyl)methanone
CID 5117411
3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one
CID 3628896
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 1418166
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone (CID 27273476) is 1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone is CC(=O)C1=C(C)Nc2sc(C(=O)c3cccc([N+](=O)[O-])c3)c(N)c2[C@H]1c1ccco1.
What is the InChIKey of 1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone?
The InChIKey is PHIITOSAVAFUIN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-10-15(11(2)25)16(14-7-4-8-29-14)17-18(22)20(30-21(17)23-10)19(26)12-5-3-6-13(9-12)24(27)28/h3-9,16,23H,22H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone?
1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone has a molecular weight of 423.45 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3-amino-4-(furan-2-yl)-6-methyl-2-(3-nitrobenzoyl)-4,7-dihydrothieno[2,3-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 27273476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).