N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

C21H24N4O3S2 — CID 24573326

IUPACN-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCCc1sc2nc(SCCC(=O)NC(N)=O)n(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C21H24N4O3S2/c1-4-15-13(3)17-18(30-15)24-21(29-10-9-16(26)23-20(22)28)25(19(17)27)11-14-7-5-12(2)6-8-14/h5-8H,4,9-11H2,1-3H3,(H3,22,23,26,28)
InChIKeyVZYIRUKVZHMFRC-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.36
Rot. Bonds7

About N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 24573326) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
PubChem CID24573326
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC NameN-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCCc1sc2nc(SCCC(=O)NC(N)=O)n(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C21H24N4O3S2/c1-4-15-13(3)17-18(30-15)24-21(29-10-9-16(26)23-20(22)28)25(19(17)27)11-14-7-5-12(2)6-8-14/h5-8H,4,9-11H2,1-3H3,(H3,22,23,26,28)
InChIKeyVZYIRUKVZHMFRC-UHFFFAOYSA-N
XLogP3.36
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4645163
6-ethyl-5-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18085493
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4209255
6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 55516971
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 5236608
ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3640977
N-carbamoyl-3-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 24587637
N-carbamoyl-3-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 24573313
ethyl 3-benzyl-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 126479156
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 126118901
ethyl 5-methyl-3-[(4-methylphenyl)methyl]-2-[(3-nitrophenyl)methylsulfanyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4610857
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 126116014

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (CID 24573326) is N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is CCc1sc2nc(SCCC(=O)NC(N)=O)n(Cc3ccc(C)cc3)c(=O)c2c1C.
What is the InChIKey of N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is VZYIRUKVZHMFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-4-15-13(3)17-18(30-15)24-21(29-10-9-16(26)23-20(22)28)25(19(17)27)11-14-7-5-12(2)6-8-14/h5-8H,4,9-11H2,1-3H3,(H3,22,23,26,28).
What are the key properties of N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 444.58 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 24573326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).