methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate

C20H23N3O4S3 — CID 46534163

IUPACmethyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1)c1cccs1
InChIInChI=1S/C20H23N3O4S3/c1-10-11(2)30-20-17(10)19(26)22-15(23-20)9-29-12(3)18(25)21-13(8-16(24)27-4)14-6-5-7-28-14/h5-7,12-13H,8-9H2,1-4H3,(H,21,25)(H,22,23,26)
InChIKeyMHGXIMZZZZWNTN-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.71
Rot. Bonds8

About methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate

methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate (PubChem CID 46534163) has the molecular formula C20H23N3O4S3 and a molecular weight of 465.62 g/mol. Its IUPAC name is methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate
PubChem CID46534163
Molecular FormulaC20H23N3O4S3
Molecular Weight465.62 g/mol
Exact Mass465.09
IUPAC Namemethyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1)c1cccs1
InChIInChI=1S/C20H23N3O4S3/c1-10-11(2)30-20-17(10)19(26)22-15(23-20)9-29-12(3)18(25)21-13(8-16(24)27-4)14-6-5-7-28-14/h5-7,12-13H,8-9H2,1-4H3,(H,21,25)(H,22,23,26)
InChIKeyMHGXIMZZZZWNTN-UHFFFAOYSA-N
XLogP3.71
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate
CID 55812037
methyl N-[4-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]phenyl]carbamate
CID 55806002
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553
(2S)-N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 7247195
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
N-(2-aminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 119422290
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 7588569
N-[1-(2,5-difluorophenyl)ethyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 46587971
3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide
CID 55660554
[2-(methylamino)-2-oxoethyl] (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 7624899
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-hydroxybenzohydrazide
CID 18109114

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate (CID 46534163) is methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1)c1cccs1.
What is the InChIKey of methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is MHGXIMZZZZWNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S3/c1-10-11(2)30-20-17(10)19(26)22-15(23-20)9-29-12(3)18(25)21-13(8-16(24)27-4)14-6-5-7-28-14/h5-7,12-13H,8-9H2,1-4H3,(H,21,25)(H,22,23,26).
What are the key properties of methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 465.62 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46534163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).