[(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate

C18H19ClNO7PS — CID 118197900

About [(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate

[(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate (PubChem CID 118197900) has the molecular formula C18H19ClNO7PS and a molecular weight of 459.84 g/mol. Its IUPAC name is [(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
• PubChem CID: 118197900
• Molecular Formula: C18H19ClNO7PS
• Molecular Weight: 459.84 g/mol
• Exact Mass: 459.03
• IUPAC Name: [(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
• SMILES: CC(=O)c1ccc2c(c1)[C@@H](NC(=O)c1ccsc1Cl)[C@@H](OP(=O)(O)O)C(C)(C)O2
• InChI: InChI=1S/C18H19ClNO7PS/c1-9(21)10-4-5-13-12(8-10)14(20-17(22)11-6-7-29-16(11)19)15(18(2,3)26-13)27-28(23,24)25/h4-8,14-15H,1-3H3,(H,20,22)(H2,23,24,25)/t14-,15-/m1/s1
• InChIKey: QWAFORFAASLRQC-HUUCEWRRSA-N
• XLogP: 3.72
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.84
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate?

The IUPAC name of [(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate (CID 118197900) is [(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate?

The canonical SMILES for [(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate is CC(=O)c1ccc2c(c1)[C@@H](NC(=O)c1ccsc1Cl)[C@@H](OP(=O)(O)O)C(C)(C)O2.

What is the InChIKey of [(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate?

The InChIKey is QWAFORFAASLRQC-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H19ClNO7PS/c1-9(21)10-4-5-13-12(8-10)14(20-17(22)11-6-7-29-16(11)19)15(18(2,3)26-13)27-28(23,24)25/h4-8,14-15H,1-3H3,(H,20,22)(H2,23,24,25)/t14-,15-/m1/s1.

What are the key properties of [(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate?

[(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate has a molecular weight of 459.84 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate is sourced from PubChem (CID 118197900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).