(1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol

C20H16N4O3S — CID 9280950

IUPAC(1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
SMILESO=[N+]([O-])c1ccc([C@@H](O)CNc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C20H16N4O3S/c25-17(13-6-8-15(9-7-13)24(26)27)11-21-19-16-10-18(14-4-2-1-3-5-14)28-20(16)23-12-22-19/h1-10,12,17,25H,11H2,(H,21,22,23)/t17-/m0/s1
InChIKeyNQBHRFCOGAEFGC-KRWDZBQOSA-N
MW392.44 g/mol
LogP4.41
Rot. Bonds6

About (1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol

(1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol (PubChem CID 9280950) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is (1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol.

Molecular Properties

Compound Name(1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
PubChem CID9280950
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name(1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
SMILESO=[N+]([O-])c1ccc([C@@H](O)CNc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C20H16N4O3S/c25-17(13-6-8-15(9-7-13)24(26)27)11-21-19-16-10-18(14-4-2-1-3-5-14)28-20(16)23-12-22-19/h1-10,12,17,25H,11H2,(H,21,22,23)/t17-/m0/s1
InChIKeyNQBHRFCOGAEFGC-KRWDZBQOSA-N
XLogP4.41
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 51112819
N-(2,2-dimethoxyethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4783172
N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 146096742
ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26471225
1-(4-nitrophenyl)-2-(thieno[3,2-d]pyrimidin-4-ylamino)ethanol
CID 24679869
(1S)-2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(4-nitrophenyl)ethanol
CID 9280965
1-(4-methylphenyl)-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 133409400
ethyl 3-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 47081244
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 24679833
N-methyl-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 4882445
N-[2-(4-methylpiperazin-1-yl)propyl]-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133287212
[[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-phosphonomethyl]phosphonic acid
CID 71583207

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol?
The IUPAC name of (1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol (CID 9280950) is (1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol.
What is the SMILES notation for (1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol?
The canonical SMILES for (1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol is O=[N+]([O-])c1ccc([C@@H](O)CNc2ncnc3sc(-c4ccccc4)cc23)cc1.
What is the InChIKey of (1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol?
The InChIKey is NQBHRFCOGAEFGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16N4O3S/c25-17(13-6-8-15(9-7-13)24(26)27)11-21-19-16-10-18(14-4-2-1-3-5-14)28-20(16)23-12-22-19/h1-10,12,17,25H,11H2,(H,21,22,23)/t17-/m0/s1.
What are the key properties of (1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol?
(1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol has a molecular weight of 392.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-nitrophenyl)-2-[(6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethanol is sourced from PubChem (CID 9280950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).