N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

C23H20N4O3S2 — CID 24587303

IUPACN-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCc1ccccc1-n1c(SCCC(=O)NC(N)=O)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C23H20N4O3S2/c1-14-7-5-6-10-17(14)27-21(29)16-13-18(15-8-3-2-4-9-15)32-20(16)26-23(27)31-12-11-19(28)25-22(24)30/h2-10,13H,11-12H2,1H3,(H3,24,25,28,30)
InChIKeyYVSOAQPKSTWNTR-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.10
Rot. Bonds6

About N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 24587303) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
PubChem CID24587303
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC NameN-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCc1ccccc1-n1c(SCCC(=O)NC(N)=O)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C23H20N4O3S2/c1-14-7-5-6-10-17(14)27-21(29)16-13-18(15-8-3-2-4-9-15)32-20(16)26-23(27)31-12-11-19(28)25-22(24)30/h2-10,13H,11-12H2,1H3,(H3,24,25,28,30)
InChIKeyYVSOAQPKSTWNTR-UHFFFAOYSA-N
XLogP4.10
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,2-oxazol-3-yl)acetamide
CID 16591322
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-(2-methylphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 24576324
2-(3-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 35772562
N-carbamoyl-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7896152
2-(3-hydroxypropylsulfanyl)-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 110877011
N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
N-benzyl-2-[3-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 42794291
3-amino-2-methylsulfanyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 848952
(2S)-N-benzyl-2-(4-oxo-3,6-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2494974
3-(4-oxo-2,6-diphenylthieno[2,3-d]pyrimidin-3-yl)propanoic acid
CID 28899931
N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42978093
2-(3-amino-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoic acid
CID 44590763

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (CID 24587303) is N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is Cc1ccccc1-n1c(SCCC(=O)NC(N)=O)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is YVSOAQPKSTWNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-14-7-5-6-10-17(14)27-21(29)16-13-18(15-8-3-2-4-9-15)32-20(16)26-23(27)31-12-11-19(28)25-22(24)30/h2-10,13H,11-12H2,1H3,(H3,24,25,28,30).
What are the key properties of N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 464.57 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3-[3-(2-methylphenyl)-4-oxo-6-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 24587303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).