[1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C31H36ClN3O6S — CID 71201374

IUPAC[1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCc1cc(-n2cnc3c(c2=O)SC(c2ccc(Cl)cc2)C3)ccc1OCC(C)(C)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C31H36ClN3O6S/c1-7-19-14-22(35-18-34-23-15-25(42-27(23)28(35)37)20-8-10-21(32)11-9-20)12-13-24(19)39-17-31(5,6)40-26(36)16-33-29(38)41-30(2,3)4/h8-14,18,25H,7,15-17H2,1-6H3,(H,33,38)
InChIKeyLICNVVZDQVOLSV-UHFFFAOYSA-N
MW614.16 g/mol
LogP6.06
Rot. Bonds9

About [1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 71201374) has the molecular formula C31H36ClN3O6S and a molecular weight of 614.16 g/mol. Its IUPAC name is [1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID71201374
Molecular FormulaC31H36ClN3O6S
Molecular Weight614.16 g/mol
Exact Mass613.20
IUPAC Name[1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCc1cc(-n2cnc3c(c2=O)SC(c2ccc(Cl)cc2)C3)ccc1OCC(C)(C)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C31H36ClN3O6S/c1-7-19-14-22(35-18-34-23-15-25(42-27(23)28(35)37)20-8-10-21(32)11-9-20)12-13-24(19)39-17-31(5,6)40-26(36)16-33-29(38)41-30(2,3)4/h8-14,18,25H,7,15-17H2,1-6H3,(H,33,38)
InChIKeyLICNVVZDQVOLSV-UHFFFAOYSA-N
XLogP6.06
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.16
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] butanedioate
CID 161264826
3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid
CID 58858098
3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-6-[4-(iodomethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 89326833
tert-butyl N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]carbamate
CID 178054648
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625
[1-[4-[6-(5-chloro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] 2-aminoacetate
CID 45279403
tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 29131189
3-[2-(3-chlorophenyl)ethoxy]-1-[3-ethyl-4-(2-hydroxy-2-methylpropoxy)phenyl]pyrazin-2-one
CID 53237387
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
tert-butyl N-[3-(5-chloro-2-pyridinyl)-2-oxopropyl]carbamate
CID 159769614

Frequently Asked Questions

What is the IUPAC name of [1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 71201374) is [1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCc1cc(-n2cnc3c(c2=O)SC(c2ccc(Cl)cc2)C3)ccc1OCC(C)(C)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is LICNVVZDQVOLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O6S/c1-7-19-14-22(35-18-34-23-15-25(42-27(23)28(35)37)20-8-10-21(32)11-9-20)12-13-24(19)39-17-31(5,6)40-26(36)16-33-29(38)41-30(2,3)4/h8-14,18,25H,7,15-17H2,1-6H3,(H,33,38).
What are the key properties of [1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 614.16 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[6-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-yl]-2-ethylphenoxy]-2-methylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 71201374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).