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

C18H19N3O4S3 — CID 55812037

IUPACmethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H19N3O4S3/c1-8-9(2)28-17-13(8)15(23)19-12(20-17)7-27-10(3)14(22)21-16-11(5-6-26-16)18(24)25-4/h5-6,10H,7H2,1-4H3,(H,21,22)(H,19,20,23)
InChIKeyNPOKLTYEWCVZFW-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.71
Rot. Bonds6

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

methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate (PubChem CID 55812037) has the molecular formula C18H19N3O4S3 and a molecular weight of 437.57 g/mol. Its IUPAC name is methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate
PubChem CID55812037
Molecular FormulaC18H19N3O4S3
Molecular Weight437.57 g/mol
Exact Mass437.05
IUPAC Namemethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C18H19N3O4S3/c1-8-9(2)28-17-13(8)15(23)19-12(20-17)7-27-10(3)14(22)21-16-11(5-6-26-16)18(24)25-4/h5-6,10H,7H2,1-4H3,(H,21,22)(H,19,20,23)
InChIKeyNPOKLTYEWCVZFW-UHFFFAOYSA-N
XLogP3.71
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[4-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]phenyl]carbamate
CID 55806002
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 18231297
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 42997890
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide
CID 55658237
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 8743308
ethyl 5-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiadiazole-4-carboxylate
CID 55671302
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
4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide
CID 7250296

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate (CID 55812037) is methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate?
The InChIKey is NPOKLTYEWCVZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S3/c1-8-9(2)28-17-13(8)15(23)19-12(20-17)7-27-10(3)14(22)21-16-11(5-6-26-16)18(24)25-4/h5-6,10H,7H2,1-4H3,(H,21,22)(H,19,20,23).
What are the key properties of methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate?
methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 55812037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).