CID 157139862

C21H22BClFN4O4S2 — CID 157139862

IUPAC—
SMILESCC1=C(C(=O)O[C@@H](C)C(=O)OC(C)C)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.[B]=NS
InChIInChI=1S/C21H21ClFN3O4S.BHNS/c1-10(2)29-20(27)12(4)30-21(28)16-11(3)25-18(19-24-7-8-31-19)26-17(16)14-6-5-13(23)9-15(14)22;1-2-3/h5-10,12,17H,1-4H3,(H,25,26);3H/t12-,17-;/m0./s1
InChIKeyDAWBFSUOHOBEQM-XHXSRVRCSA-N
MW523.83 g/mol
LogP4.37
Rot. Bonds6

About CID 157139862

CID 157139862 (PubChem CID 157139862) has the molecular formula C21H22BClFN4O4S2 and a molecular weight of 523.83 g/mol.

Molecular Properties

Compound NameCID 157139862
PubChem CID157139862
Molecular FormulaC21H22BClFN4O4S2
Molecular Weight523.83 g/mol
Exact Mass523.08
IUPAC Name—
SMILESCC1=C(C(=O)O[C@@H](C)C(=O)OC(C)C)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.[B]=NS
InChIInChI=1S/C21H21ClFN3O4S.BHNS/c1-10(2)29-20(27)12(4)30-21(28)16-11(3)25-18(19-24-7-8-31-19)26-17(16)14-6-5-13(23)9-15(14)22;1-2-3/h5-10,12,17H,1-4H3,(H,25,26);3H/t12-,17-;/m0./s1
InChIKeyDAWBFSUOHOBEQM-XHXSRVRCSA-N
XLogP4.37
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.83
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] 4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 140735000
(1-oxo-1-propan-2-yloxypropan-2-yl) 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122484566
[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] (4S)-4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122484550
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-(2-chloro-4-fluorophenyl)-6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122513737
2-[4-(2-chloro-4-fluorophenyl)-5-iodo-6-methyl-1,4-dihydropyrimidin-2-yl]-1,3-thiazole
CID 146290252
(1-ethoxy-1-oxopropan-2-yl) 6-(bromomethyl)-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 122513751
ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 134533986
methyl (4S)-4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118409684
[(2R)-1-ethoxy-1-oxopropan-2-yl] (4R)-4-(2,4-dichlorophenyl)-6-(diethylaminomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 140738287
ethyl 4-(2-chloro-4-fluorophenyl)-6-cyclohexyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591233
4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid
CID 164928895
ethyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 141393746

Frequently Asked Questions

What is the IUPAC name of CID 157139862?
The IUPAC name of CID 157139862 (CID 157139862) is not available.
What is the SMILES notation for CID 157139862?
The canonical SMILES for CID 157139862 is CC1=C(C(=O)O[C@@H](C)C(=O)OC(C)C)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1.[B]=NS.
What is the InChIKey of CID 157139862?
The InChIKey is DAWBFSUOHOBEQM-XHXSRVRCSA-N. The full InChI is InChI=1S/C21H21ClFN3O4S.BHNS/c1-10(2)29-20(27)12(4)30-21(28)16-11(3)25-18(19-24-7-8-31-19)26-17(16)14-6-5-13(23)9-15(14)22;1-2-3/h5-10,12,17H,1-4H3,(H,25,26);3H/t12-,17-;/m0./s1.
What are the key properties of CID 157139862?
CID 157139862 has a molecular weight of 523.83 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157139862 is sourced from PubChem (CID 157139862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).