methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate

C25H29N3O4S — CID 55809058

IUPACmethyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)CCC(C)CC1
InChIInChI=1S/C25H29N3O4S/c1-16-4-6-18(7-5-16)19-14-33-22-21(19)23(30)28(15-26-22)13-10-20(29)27-25(24(31)32-3)11-8-17(2)9-12-25/h4-7,14-15,17H,8-13H2,1-3H3,(H,27,29)
InChIKeyLETOSNNTNBPZRW-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.06
Rot. Bonds6

About methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate

methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate (PubChem CID 55809058) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate
PubChem CID55809058
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Namemethyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)CCC(C)CC1
InChIInChI=1S/C25H29N3O4S/c1-16-4-6-18(7-5-16)19-14-33-22-21(19)23(30)28(15-26-22)13-10-20(29)27-25(24(31)32-3)11-8-17(2)9-12-25/h4-7,14-15,17H,8-13H2,1-3H3,(H,27,29)
InChIKeyLETOSNNTNBPZRW-UHFFFAOYSA-N
XLogP4.06
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 24531724
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27659439
N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride
CID 119617445
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 55735492
5-(4-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 46662088
N-(3-methoxyphenyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 25489340
N-(3-ethoxypropyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27680838
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylpropanamide
CID 27007435
[4-(1,3-dithiolan-2-yl)phenyl] 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 24529548

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate (CID 55809058) is methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)CCC(C)CC1.
What is the InChIKey of methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate?
The InChIKey is LETOSNNTNBPZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-16-4-6-18(7-5-16)19-14-33-22-21(19)23(30)28(15-26-22)13-10-20(29)27-25(24(31)32-3)11-8-17(2)9-12-25/h4-7,14-15,17H,8-13H2,1-3H3,(H,27,29).
What are the key properties of methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate?
methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 55809058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).