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

C19H21ClNO8PS — CID 118197923

IUPAC[(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccsc1Cl)[C@@H](OCOP(=O)(O)O)C(C)(C)O2
InChIInChI=1S/C19H21ClNO8PS/c1-10(22)11-4-5-14-13(8-11)15(21-18(23)12-6-7-31-17(12)20)16(19(2,3)29-14)27-9-28-30(24,25)26/h4-8,15-16H,9H2,1-3H3,(H,21,23)(H2,24,25,26)/t15-,16+/m0/s1
InChIKeyMQKUKWGQRAUAAQ-JKSUJKDBSA-N
MW489.87 g/mol
LogP3.70
Rot. Bonds7

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

[(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate (PubChem CID 118197923) has the molecular formula C19H21ClNO8PS and a molecular weight of 489.87 g/mol. Its IUPAC name is [(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
PubChem CID118197923
Molecular FormulaC19H21ClNO8PS
Molecular Weight489.87 g/mol
Exact Mass489.04
IUPAC Name[(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccsc1Cl)[C@@H](OCOP(=O)(O)O)C(C)(C)O2
InChIInChI=1S/C19H21ClNO8PS/c1-10(22)11-4-5-14-13(8-11)15(21-18(23)12-6-7-31-17(12)20)16(19(2,3)29-14)27-9-28-30(24,25)26/h4-8,15-16H,9H2,1-3H3,(H,21,23)(H2,24,25,26)/t15-,16+/m0/s1
InChIKeyMQKUKWGQRAUAAQ-JKSUJKDBSA-N
XLogP3.70
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.87
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197900
[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197955
[(3S,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197383
[(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197964
[(3S,4S)-6-acetyl-4-[(2-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 140750516
sodium [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162309058
sodium [(3R,4S)-6-acetyl-4-[(3-iodobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162311509
[(3R,4S)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197890
[(3R,4R)-6-acetyl-4-[(2,3-dichlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197891
[(3R,4S)-6-acetyl-4-[amino(benzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118202756
N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide
CID 70171989
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
CID 67557547

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?
The IUPAC name of [(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate (CID 118197923) is [(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate.
What is the SMILES notation for [(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?
The canonical SMILES for [(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccsc1Cl)[C@@H](OCOP(=O)(O)O)C(C)(C)O2.
What is the InChIKey of [(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?
The InChIKey is MQKUKWGQRAUAAQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H21ClNO8PS/c1-10(22)11-4-5-14-13(8-11)15(21-18(23)12-6-7-31-17(12)20)16(19(2,3)29-14)27-9-28-30(24,25)26/h4-8,15-16H,9H2,1-3H3,(H,21,23)(H2,24,25,26)/t15-,16+/m0/s1.
What are the key properties of [(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate?
[(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate has a molecular weight of 489.87 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate is sourced from PubChem (CID 118197923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).