3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C20H24N6O4S — CID 17020630

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CCC(C)C4)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H24N6O4S/c1-10-5-6-14-15(9-10)31-19-17(14)20(28)25(13(4)21-19)23-16(27)7-8-24-12(3)18(26(29)30)11(2)22-24/h10H,5-9H2,1-4H3,(H,23,27)
InChIKeyROANGHMMWUCZFX-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.77
Rot. Bonds5

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 17020630) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID17020630
Molecular FormulaC20H24N6O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CCC(C)C4)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H24N6O4S/c1-10-5-6-14-15(9-10)31-19-17(14)20(28)25(13(4)21-19)23-16(27)7-8-24-12(3)18(26(29)30)11(2)22-24/h10H,5-9H2,1-4H3,(H,23,27)
InChIKeyROANGHMMWUCZFX-UHFFFAOYSA-N
XLogP2.77
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17020720
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 19575722
methyl (6R)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111124
ethyl (6R)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111120
2-[(7S)-2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 2608773
(7R)-3,7-dimethyl-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1300781
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)propanamide
CID 102554514
(7R)-2-hydrazinyl-3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 750278
(7S)-2,7-dimethyl-3-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1279893
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493827
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 17020630) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CCC(C)C4)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is ROANGHMMWUCZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S/c1-10-5-6-14-15(9-10)31-19-17(14)20(28)25(13(4)21-19)23-16(27)7-8-24-12(3)18(26(29)30)11(2)22-24/h10H,5-9H2,1-4H3,(H,23,27).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 444.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 17020630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).