N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide

C14H18N4O4S — CID 15987973

IUPACN-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
SMILESCC(=O)NCCNC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O
InChIInChI=1S/C14H18N4O4S/c1-9(19)15-5-6-16-11(20)3-2-7-18-13(21)12-10(4-8-23-12)17-14(18)22/h4,8H,2-3,5-7H2,1H3,(H,15,19)(H,16,20)(H,17,22)
InChIKeyMDDCXZIDOYJEDU-UHFFFAOYSA-N
MW338.39 g/mol
LogP-0.22
Rot. Bonds7

About N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide

N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide (PubChem CID 15987973) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
PubChem CID15987973
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC NameN-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide
SMILESCC(=O)NCCNC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O
InChIInChI=1S/C14H18N4O4S/c1-9(19)15-5-6-16-11(20)3-2-7-18-13(21)12-10(4-8-23-12)17-14(18)22/h4,8H,2-3,5-7H2,1H3,(H,15,19)(H,16,20)(H,17,22)
InChIKeyMDDCXZIDOYJEDU-UHFFFAOYSA-N
XLogP-0.22
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-(4-oxo-2-thioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)pentanoyl]piperazine-1-carboxylate
CID 3669734
N-Cyclopentyl-2-{3-ethyl-2,4-dioxothieno[3,2-D]pyrimidin-1-YL}acetamide
CID 6486186
5-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(3-methylbutyl)pentanamide
CID 16195422
6-[1-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]-N-phenylhexanamide
CID 12004607
6-[1-{2-[(3-methoxypropyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]-N-phenylhexanamide
CID 12004821
3-(2-Hydroxyethyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 2732863
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 3237000
5-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(tetrahydrofuran-2-ylmethyl)pentanamide
CID 3237043
N-cycloheptyl-2-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)acetamide
CID 3239877
2-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(4-methylcyclohexyl)acetamide
CID 3240619
ethyl 4-[4-(4-oxo-2-thioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)butanoyl]piperazine-1-carboxylate
CID 3651135
N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
CID 3670172

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide?
The IUPAC name of N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide (CID 15987973) is N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide is CC(=O)NCCNC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O.
What is the InChIKey of N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide?
The InChIKey is MDDCXZIDOYJEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-9(19)15-5-6-16-11(20)3-2-7-18-13(21)12-10(4-8-23-12)17-14(18)22/h4,8H,2-3,5-7H2,1H3,(H,15,19)(H,16,20)(H,17,22).
What are the key properties of N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide?
N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide has a molecular weight of 338.39 g/mol, XLogP of -0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)butanamide is sourced from PubChem (CID 15987973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).