propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate

C28H28N2O3S — CID 28530510

IUPACpropan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCc1cccc(-c2nc3sc4c(c3c(=O)n2Cc2cccc(C(=O)OC(C)C)c2)CCCC4)c1
InChIInChI=1S/C28H28N2O3S/c1-17(2)33-28(32)21-11-7-9-19(15-21)16-30-25(20-10-6-8-18(3)14-20)29-26-24(27(30)31)22-12-4-5-13-23(22)34-26/h6-11,14-15,17H,4-5,12-13,16H2,1-3H3
InChIKeyCUXZFBZECXWDBM-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.93
Rot. Bonds5

About propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate

propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 28530510) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
PubChem CID28530510
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Namepropan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
SMILESCc1cccc(-c2nc3sc4c(c3c(=O)n2Cc2cccc(C(=O)OC(C)C)c2)CCCC4)c1
InChIInChI=1S/C28H28N2O3S/c1-17(2)33-28(32)21-11-7-9-19(15-21)16-30-25(20-10-6-8-18(3)14-20)29-26-24(27(30)31)22-12-4-5-13-23(22)34-26/h6-11,14-15,17H,4-5,12-13,16H2,1-3H3
InChIKeyCUXZFBZECXWDBM-UHFFFAOYSA-N
XLogP5.93
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28530558
2-[10-(3-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl]acetic acid
CID 28898979
2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 28529814
2-(3-methoxyphenyl)-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 15991821
N-ethyl-N-(3-methylphenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28530047
3-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28530598
3-[(2-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
CID 28895639
N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28529827
N-(4-chloro-2-methylphenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28529708
3-[(4-fluorophenyl)methyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529455
2-(3-methoxyphenyl)-3-[(2-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4134213
3-[3-(4-chlorophenoxy)propyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28530620

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate (CID 28530510) is propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate is Cc1cccc(-c2nc3sc4c(c3c(=O)n2Cc2cccc(C(=O)OC(C)C)c2)CCCC4)c1.
What is the InChIKey of propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate?
The InChIKey is CUXZFBZECXWDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-17(2)33-28(32)21-11-7-9-19(15-21)16-30-25(20-10-6-8-18(3)14-20)29-26-24(27(30)31)22-12-4-5-13-23(22)34-26/h6-11,14-15,17H,4-5,12-13,16H2,1-3H3.
What are the key properties of propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate?
propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 472.61 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 28530510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).