[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate

C17H16ClN3O3S — CID 7595155

IUPAC[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate
SMILESCc1sc2nc([C@@H](C)OC(=O)c3ccc(Cl)cc3N)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16ClN3O3S/c1-7-9(3)25-16-13(7)15(22)20-14(21-16)8(2)24-17(23)11-5-4-10(18)6-12(11)19/h4-6,8H,19H2,1-3H3,(H,20,21,22)/t8-/m1/s1
InChIKeyRZDHJAVPWRLNFU-MRVPVSSYSA-N
MW377.85 g/mol
LogP3.76
Rot. Bonds3

About [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate (PubChem CID 7595155) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate
PubChem CID7595155
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate
SMILESCc1sc2nc([C@@H](C)OC(=O)c3ccc(Cl)cc3N)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16ClN3O3S/c1-7-9(3)25-16-13(7)15(22)20-14(21-16)8(2)24-17(23)11-5-4-10(18)6-12(11)19/h4-6,8H,19H2,1-3H3,(H,20,21,22)/t8-/m1/s1
InChIKeyRZDHJAVPWRLNFU-MRVPVSSYSA-N
XLogP3.76
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7766702
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2,5-dimethylbenzoate
CID 16523671
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7247441
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7858097
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11925932
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-methylfuran-3-carboxylate
CID 7530697
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate
CID 154863777
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,4-dimethylbenzoate
CID 7761563
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7374633
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-aminopyrazine-2-carboxylate
CID 7536386
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluoro-3-(trifluoromethyl)benzoate
CID 97002862

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate (CID 7595155) is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate is Cc1sc2nc([C@@H](C)OC(=O)c3ccc(Cl)cc3N)[nH]c(=O)c2c1C.
What is the InChIKey of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate?
The InChIKey is RZDHJAVPWRLNFU-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-7-9(3)25-16-13(7)15(22)20-14(21-16)8(2)24-17(23)11-5-4-10(18)6-12(11)19/h4-6,8H,19H2,1-3H3,(H,20,21,22)/t8-/m1/s1.
What are the key properties of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate?
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate has a molecular weight of 377.85 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 7595155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).