3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C20H20N4O3S2 — CID 20969297

IUPAC3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOCCn1cnc2sc(C(=O)Nc3nc4c(C)cccc4s3)c(C)c2c1=O
InChIInChI=1S/C20H20N4O3S2/c1-4-27-9-8-24-10-21-18-14(19(24)26)12(3)16(29-18)17(25)23-20-22-15-11(2)6-5-7-13(15)28-20/h5-7,10H,4,8-9H2,1-3H3,(H,22,23,25)
InChIKeyHBQHMTQVSXXRHC-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.97
Rot. Bonds6

About 3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 20969297) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID20969297
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOCCn1cnc2sc(C(=O)Nc3nc4c(C)cccc4s3)c(C)c2c1=O
InChIInChI=1S/C20H20N4O3S2/c1-4-27-9-8-24-10-21-18-14(19(24)26)12(3)16(29-18)17(25)23-20-22-15-11(2)6-5-7-13(15)28-20/h5-7,10H,4,8-9H2,1-3H3,(H,22,23,25)
InChIKeyHBQHMTQVSXXRHC-UHFFFAOYSA-N
XLogP3.97
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4248682
3-(2-ethoxyethyl)-5-methyl-4-oxo-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479751
3-(2-ethoxyethyl)-5-methyl-4-oxo-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479870
6-(azepane-1-carbonyl)-3-(2-ethoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 6618596
3-(2-ethoxyethyl)-5-methyl-N-(2-morpholin-4-ylethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4075714
3-(2-ethoxyethyl)-5-methyl-6-(4-phenylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 4065775
3,5-dimethyl-N-(2-methyl-6-propan-2-ylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 26691237
N-(2-methoxyphenyl)-5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 1078301
N-(1,3-benzothiazol-2-yl)-3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3527216
2-cyclopropyl-4,5-dimethyl-N-(4-methyl-1,3-benzothiazol-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 24659915
3-ethyl-N-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5142859
N-(3-fluoro-4-methylphenyl)-5-methyl-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 23911887

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 20969297) is 3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CCOCCn1cnc2sc(C(=O)Nc3nc4c(C)cccc4s3)c(C)c2c1=O.
What is the InChIKey of 3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HBQHMTQVSXXRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-4-27-9-8-24-10-21-18-14(19(24)26)12(3)16(29-18)17(25)23-20-22-15-11(2)6-5-7-13(15)28-20/h5-7,10H,4,8-9H2,1-3H3,(H,22,23,25).
What are the key properties of 3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 20969297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).