(1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol

C17H18N4O4S — CID 31540328

IUPAC(1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESCCc1cc2c(N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)ncnc2s1
InChIInChI=1S/C17H18N4O4S/c1-2-12-7-13-16(18-9-19-17(13)26-12)20-14(8-22)15(23)10-3-5-11(6-4-10)21(24)25/h3-7,9,14-15,22-23H,2,8H2,1H3,(H,18,19,20)/t14-,15-/m1/s1
InChIKeyAQQIGBDKEACOEU-HUUCEWRRSA-N
MW374.42 g/mol
LogP2.67
Rot. Bonds7

About (1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol

(1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 31540328) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is (1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID31540328
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name(1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESCCc1cc2c(N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)ncnc2s1
InChIInChI=1S/C17H18N4O4S/c1-2-12-7-13-16(18-9-19-17(13)26-12)20-14(8-22)15(23)10-3-5-11(6-4-10)21(24)25/h3-7,9,14-15,22-23H,2,8H2,1H3,(H,18,19,20)/t14-,15-/m1/s1
InChIKeyAQQIGBDKEACOEU-HUUCEWRRSA-N
XLogP2.67
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.67
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of (1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol (CID 31540328) is (1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for (1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for (1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol is CCc1cc2c(N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)ncnc2s1.
What is the InChIKey of (1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is AQQIGBDKEACOEU-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-2-12-7-13-16(18-9-19-17(13)26-12)20-14(8-22)15(23)10-3-5-11(6-4-10)21(24)25/h3-7,9,14-15,22-23H,2,8H2,1H3,(H,18,19,20)/t14-,15-/m1/s1.
What are the key properties of (1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol?
(1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 374.42 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 31540328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).