benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate

C29H34N4O3S — CID 89247741

IUPACbenzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate
SMILESCCc1cccc(C2C=C([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C3CN(C(=O)OCc4ccccc4)C3)SC2)c1
InChIInChI=1S/C29H34N4O3S/c1-4-19-11-8-12-21(13-19)22-14-24(37-18-22)29(2)25(26(34)32(3)27(30)31-29)23-15-33(16-23)28(35)36-17-20-9-6-5-7-10-20/h5-14,22-23,25H,4,15-18H2,1-3H3,(H2,30,31)/t22?,25-,29+/m0/s1
InChIKeyHDYGNSQXDAMFQN-PDDGSNHDSA-N
MW518.68 g/mol
LogP4.39
Rot. Bonds6

About benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate

benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate (PubChem CID 89247741) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate
PubChem CID89247741
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Namebenzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate
SMILESCCc1cccc(C2C=C([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C3CN(C(=O)OCc4ccccc4)C3)SC2)c1
InChIInChI=1S/C29H34N4O3S/c1-4-19-11-8-12-21(13-19)22-14-24(37-18-22)29(2)25(26(34)32(3)27(30)31-29)23-15-33(16-23)28(35)36-17-20-9-6-5-7-10-20/h5-14,22-23,25H,4,15-18H2,1-3H3,(H2,30,31)/t22?,25-,29+/m0/s1
InChIKeyHDYGNSQXDAMFQN-PDDGSNHDSA-N
XLogP4.39
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[(4S,5R)-2-amino-4-[4-(3-cyano-4-fluorophenyl)-3-fluorothiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperidine-1-carboxylate
CID 70128997
benzyl 4-[(4S)-2-amino-4-(5-cyanothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]piperazine-1-carboxylate
CID 70134293
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70969256
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958647
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 167742407

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate (CID 89247741) is benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate is CCc1cccc(C2C=C([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3C3CN(C(=O)OCc4ccccc4)C3)SC2)c1.
What is the InChIKey of benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate?
The InChIKey is HDYGNSQXDAMFQN-PDDGSNHDSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-4-19-11-8-12-21(13-19)22-14-24(37-18-22)29(2)25(26(34)32(3)27(30)31-29)23-15-33(16-23)28(35)36-17-20-9-6-5-7-10-20/h5-14,22-23,25H,4,15-18H2,1-3H3,(H2,30,31)/t22?,25-,29+/m0/s1.
What are the key properties of benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate?
benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate has a molecular weight of 518.68 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4S,5R)-2-amino-4-[3-(3-ethylphenyl)-2,3-dihydrothiophen-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 89247741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).