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

C32H35ClN2O6S — CID 161264826

IUPAC1-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
SMILESCCc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)OC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C32H35ClN2O6S/c1-7-20-16-23(35-19-34-24-17-26(42-29(24)30(35)38)21-8-10-22(33)11-9-21)12-13-25(20)39-18-32(5,6)41-28(37)15-14-27(36)40-31(2,3)4/h8-13,16-17,19H,7,14-15,18H2,1-6H3
InChIKeyUHZYBANGGZUNEF-UHFFFAOYSA-N
MW611.16 g/mol
LogP7.15
Rot. Bonds10

About 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

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 (PubChem CID 161264826) has the molecular formula C32H35ClN2O6S and a molecular weight of 611.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID161264826
Molecular FormulaC32H35ClN2O6S
Molecular Weight611.16 g/mol
Exact Mass610.19
IUPAC Name1-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
SMILESCCc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)OC(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C32H35ClN2O6S/c1-7-20-16-23(35-19-34-24-17-26(42-29(24)30(35)38)21-8-10-22(33)11-9-21)12-13-25(20)39-18-32(5,6)41-28(37)15-14-27(36)40-31(2,3)4/h8-13,16-17,19H,7,14-15,18H2,1-6H3
InChIKeyUHZYBANGGZUNEF-UHFFFAOYSA-N
XLogP7.15
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.16
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
CID 71196669
6-(4-chlorophenyl)-3-[3-cyclopropyl-4-(2-hydroxy-2-methylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718702
4-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-4-oxobutanoic acid
CID 142779610
6-(4-chlorophenyl)-3-[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-one
CID 16718646
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
[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
3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea
CID 16718744
tert-butyl N-[3-[5-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(dimethylamino)benzimidazol-1-yl]propyl]-N-methylcarbamate
CID 58696515
6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805
6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718705
N-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-2-phenylacetamide
CID 16718745

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)OC(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is UHZYBANGGZUNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O6S/c1-7-20-16-23(35-19-34-24-17-26(42-29(24)30(35)38)21-8-10-22(33)11-9-21)12-13-25(20)39-18-32(5,6)41-28(37)15-14-27(36)40-31(2,3)4/h8-13,16-17,19H,7,14-15,18H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 611.16 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161264826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).