N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C20H28N4O3S — CID 5240345

IUPACN-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCNC(=O)c1sc2ncn(CC(=O)N3CCCCC3C)c(=O)c2c1C
InChIInChI=1S/C20H28N4O3S/c1-4-5-9-21-18(26)17-14(3)16-19(28-17)22-12-23(20(16)27)11-15(25)24-10-7-6-8-13(24)2/h12-13H,4-11H2,1-3H3,(H,21,26)
InChIKeyYQUOFAHXANHYJM-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.70
Rot. Bonds6

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

N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 5240345) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID5240345
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCCCNC(=O)c1sc2ncn(CC(=O)N3CCCCC3C)c(=O)c2c1C
InChIInChI=1S/C20H28N4O3S/c1-4-5-9-21-18(26)17-14(3)16-19(28-17)22-12-23(20(16)27)11-15(25)24-10-7-6-8-13(24)2/h12-13H,4-11H2,1-3H3,(H,21,26)
InChIKeyYQUOFAHXANHYJM-UHFFFAOYSA-N
XLogP2.70
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 6938222
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-6-(2-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-one
CID 3526239
3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23410645
3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6938199
6-methyl-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456771
6-ethyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 94014943
ethyl 2-[[5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 5203978
3-[2-(diethylamino)-2-oxoethyl]-N-(3-methoxypropyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22330602
N-(2,2-diethoxyethyl)-5-methyl-3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46374566
5-methyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-propylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4640999
N-(3-butoxypropyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 36844445
N-(2-methoxyphenyl)-2-[5-methyl-6-(2-methylpiperidine-1-carbonyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 5072117

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 5240345) is N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is CCCCNC(=O)c1sc2ncn(CC(=O)N3CCCCC3C)c(=O)c2c1C.
What is the InChIKey of N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YQUOFAHXANHYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-4-5-9-21-18(26)17-14(3)16-19(28-17)22-12-23(20(16)27)11-15(25)24-10-7-6-8-13(24)2/h12-13H,4-11H2,1-3H3,(H,21,26).
What are the key properties of N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 5240345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).