ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C28H27N3O3S3 — CID 159064158

IUPACethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOC(=O)c1c(N)sc(-c2ccccc2)c1C.CSc1nc2sc(-c3ccccc3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C14H12N2OS2.C14H15NO2S/c1-8-10-12(17)15-14(18-2)16-13(10)19-11(8)9-6-4-3-5-7-9;1-3-17-14(16)11-9(2)12(18-13(11)15)10-7-5-4-6-8-10/h3-7H,1-2H3,(H,15,16,17);4-8H,3,15H2,1-2H3
InChIKeyJYVPVDCXVMSKCL-UHFFFAOYSA-N
MW549.74 g/mol
LogP7.16
Rot. Bonds5

About ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 159064158) has the molecular formula C28H27N3O3S3 and a molecular weight of 549.74 g/mol. Its IUPAC name is ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Nameethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID159064158
Molecular FormulaC28H27N3O3S3
Molecular Weight549.74 g/mol
Exact Mass549.12
IUPAC Nameethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCOC(=O)c1c(N)sc(-c2ccccc2)c1C.CSc1nc2sc(-c3ccccc3)c(C)c2c(=O)[nH]1
InChIInChI=1S/C14H12N2OS2.C14H15NO2S/c1-8-10-12(17)15-14(18-2)16-13(10)19-11(8)9-6-4-3-5-7-9;1-3-17-14(16)11-9(2)12(18-13(11)15)10-7-5-4-6-8-10/h3-7H,1-2H3,(H,15,16,17);4-8H,3,15H2,1-2H3
InChIKeyJYVPVDCXVMSKCL-UHFFFAOYSA-N
XLogP7.16
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55025830
5-methyl-6-phenyl-2-thiophen-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52693465
ethyl 5-methyl-2-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103943
ethyl 2-amino-5-(2-methoxyphenyl)-4-methylthiophene-3-carboxylate
CID 10565518
ethyl 5-methyl-4-oxo-2-phenyl-3H-thieno[3,4-d]pyrimidine-7-carboxylate
CID 135495590
benzyl 5-methyl-4-oxo-2-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868209
2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167495691
ethyl 5-benzyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylate
CID 59298640
ethyl 3-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575612
ethyl 2-benzhydryl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28868679
propan-2-yl 2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
CID 44639670
2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60518739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 159064158) is ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is CCOC(=O)c1c(N)sc(-c2ccccc2)c1C.CSc1nc2sc(-c3ccccc3)c(C)c2c(=O)[nH]1.
What is the InChIKey of ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JYVPVDCXVMSKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS2.C14H15NO2S/c1-8-10-12(17)15-14(18-2)16-13(10)19-11(8)9-6-4-3-5-7-9;1-3-17-14(16)11-9(2)12(18-13(11)15)10-7-5-4-6-8-10/h3-7H,1-2H3,(H,15,16,17);4-8H,3,15H2,1-2H3.
What are the key properties of ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 549.74 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159064158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).