2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol

C19H20N4O3S — CID 24679833

IUPAC2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
SMILESCC1CCc2c(sc3ncnc(NCC(O)c4ccc([N+](=O)[O-])cc4)c23)C1
InChIInChI=1S/C19H20N4O3S/c1-11-2-7-14-16(8-11)27-19-17(14)18(21-10-22-19)20-9-15(24)12-3-5-13(6-4-12)23(25)26/h3-6,10-11,15,24H,2,7-9H2,1H3,(H,20,21,22)
InChIKeyGKUKSFINLCZFRC-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.87
Rot. Bonds5

About 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol

2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol (PubChem CID 24679833) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
PubChem CID24679833
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
SMILESCC1CCc2c(sc3ncnc(NCC(O)c4ccc([N+](=O)[O-])cc4)c23)C1
InChIInChI=1S/C19H20N4O3S/c1-11-2-7-14-16(8-11)27-19-17(14)18(21-10-22-19)20-9-15(24)12-3-5-13(6-4-12)23(25)26/h3-6,10-11,15,24H,2,7-9H2,1H3,(H,20,21,22)
InChIKeyGKUKSFINLCZFRC-UHFFFAOYSA-N
XLogP3.87
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.87
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'}

Analyze 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol (CID 24679833) is 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol is CC1CCc2c(sc3ncnc(NCC(O)c4ccc([N+](=O)[O-])cc4)c23)C1.
What is the InChIKey of 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol?
The InChIKey is GKUKSFINLCZFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-11-2-7-14-16(8-11)27-19-17(14)18(21-10-22-19)20-9-15(24)12-3-5-13(6-4-12)23(25)26/h3-6,10-11,15,24H,2,7-9H2,1H3,(H,20,21,22).
What are the key properties of 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol?
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol has a molecular weight of 384.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 24679833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).