CID 159277065

C18H17BFN3O2S — CID 159277065

IUPAC—
SMILES[B]CC1=C(C(=O)OCC)[C@H](c2cccc(F)c2C)N=C(c2nccs2)N1
InChIInChI=1S/C18H17BFN3O2S/c1-3-25-18(24)14-13(9-19)22-16(17-21-7-8-26-17)23-15(14)11-5-4-6-12(20)10(11)2/h4-8,15H,3,9H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyRZLPIKJAAAXWKS-HNNXBMFYSA-N
MW369.23 g/mol
LogP3.09
Rot. Bonds5

About CID 159277065

CID 159277065 (PubChem CID 159277065) has the molecular formula C18H17BFN3O2S and a molecular weight of 369.23 g/mol.

Molecular Properties

Compound NameCID 159277065
PubChem CID159277065
Molecular FormulaC18H17BFN3O2S
Molecular Weight369.23 g/mol
Exact Mass369.11
IUPAC Name—
SMILES[B]CC1=C(C(=O)OCC)[C@H](c2cccc(F)c2C)N=C(c2nccs2)N1
InChIInChI=1S/C18H17BFN3O2S/c1-3-25-18(24)14-13(9-19)22-16(17-21-7-8-26-17)23-15(14)11-5-4-6-12(20)10(11)2/h4-8,15H,3,9H2,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyRZLPIKJAAAXWKS-HNNXBMFYSA-N
XLogP3.09
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567
ethyl (4R)-6-(bromomethyl)-4-(6-fluoro-2-methyl-3-pyridinyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167404596
ethyl (4S)-6-[[(3aS,7aS)-7a-fluoro-1-oxo-2,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163394331
ethyl (4R)-6-(bromomethyl)-4-(2-bromophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 140659891
ethyl (4S)-6-[[(3aR,7aR)-3a-hydroxy-7a-methyl-1-oxo-3,4,6,7-tetrahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167108202
ethyl (4S)-6-[[(3aS,6aR)-6,6-difluoro-1-methylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167404538
2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid
CID 175129177
4-[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]benzoic acid
CID 154953743
cis-(1S,3R)-3-[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
CID 156904028
cis-(1S,3R)-3-[(8aR)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
CID 168765049
ethyl (4S)-6-[[(3aR,7aS)-3a-hydroxy-1-oxo-2-propan-2-yl-4,6,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167108198
4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid
CID 175260950

Frequently Asked Questions

What is the IUPAC name of CID 159277065?
The IUPAC name of CID 159277065 (CID 159277065) is not available.
What is the SMILES notation for CID 159277065?
The canonical SMILES for CID 159277065 is [B]CC1=C(C(=O)OCC)[C@H](c2cccc(F)c2C)N=C(c2nccs2)N1.
What is the InChIKey of CID 159277065?
The InChIKey is RZLPIKJAAAXWKS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17BFN3O2S/c1-3-25-18(24)14-13(9-19)22-16(17-21-7-8-26-17)23-15(14)11-5-4-6-12(20)10(11)2/h4-8,15H,3,9H2,1-2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of CID 159277065?
CID 159277065 has a molecular weight of 369.23 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159277065 is sourced from PubChem (CID 159277065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).