CID 163848093

C19H17BFN3O2S — CID 163848093

IUPAC—
SMILES[B]c1cc(F)ccc1C1N=C(c2nccs2)N2CCCC2=C1C(=O)OCC
InChIInChI=1S/C19H17BFN3O2S/c1-2-26-19(25)15-14-4-3-8-24(14)17(18-22-7-9-27-18)23-16(15)12-6-5-11(21)10-13(12)20/h5-7,9-10,16H,2-4,8H2,1H3
InChIKeyKWIURQVVZOEJFN-UHFFFAOYSA-N
MW381.24 g/mol
LogP2.49
Rot. Bonds4

About CID 163848093

CID 163848093 (PubChem CID 163848093) has the molecular formula C19H17BFN3O2S and a molecular weight of 381.24 g/mol.

Molecular Properties

Compound NameCID 163848093
PubChem CID163848093
Molecular FormulaC19H17BFN3O2S
Molecular Weight381.24 g/mol
Exact Mass381.11
IUPAC Name—
SMILES[B]c1cc(F)ccc1C1N=C(c2nccs2)N2CCCC2=C1C(=O)OCC
InChIInChI=1S/C19H17BFN3O2S/c1-2-26-19(25)15-14-4-3-8-24(14)17(18-22-7-9-27-18)23-16(15)12-6-5-11(21)10-13(12)20/h5-7,9-10,16H,2-4,8H2,1H3
InChIKeyKWIURQVVZOEJFN-UHFFFAOYSA-N
XLogP2.49
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 163848093 with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (3S)-3-(2-bromo-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756842
ethyl 3-(2-chloro-4-fluorophenyl)-1-(4-methyl-1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756470
ethyl (6R)-3-(2-bromo-4-fluorophenyl)-6-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757183
[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-ethoxycarbonyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-6-carbonyl]azanium
CID 144965929
ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(oxetan-3-yl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
CID 126756646
ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-methylpropanoyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
CID 126756846
ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(cyclopropanecarbonyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
CID 126756873
ethyl (8R)-8-(2-chloro-4-fluorophenyl)-3,3-dioxo-10-(1,3-thiazol-2-yl)-1,2,4,5,6,8-hexahydropyrimido[1,6-d][1,2,4,8]thiatriazocine-7-carboxylate
CID 138722713
ethyl (3R,6S)-3-(2,4-difluorophenyl)-6-methyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methylsulfonylmethane;molecular hydrogen
CID 144965937
ethyl (8R)-8-(2-bromo-4-fluorophenyl)-2-(2-hydroxy-2-methoxyethyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
CID 135159686
ethyl (6S)-3-(2-chloro-4-fluorophenyl)-6-[(2,2-difluoroacetyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 130209096
ethyl (3R,6S)-3-(2-bromo-4-fluorophenyl)-6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756623

Frequently Asked Questions

What is the IUPAC name of CID 163848093?
The IUPAC name of CID 163848093 (CID 163848093) is not available.
What is the SMILES notation for CID 163848093?
The canonical SMILES for CID 163848093 is [B]c1cc(F)ccc1C1N=C(c2nccs2)N2CCCC2=C1C(=O)OCC.
What is the InChIKey of CID 163848093?
The InChIKey is KWIURQVVZOEJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BFN3O2S/c1-2-26-19(25)15-14-4-3-8-24(14)17(18-22-7-9-27-18)23-16(15)12-6-5-11(21)10-13(12)20/h5-7,9-10,16H,2-4,8H2,1H3.
What are the key properties of CID 163848093?
CID 163848093 has a molecular weight of 381.24 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163848093 is sourced from PubChem (CID 163848093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).