N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

C20H18N6O3S2 — CID 2549803

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H18N6O3S2/c1-25(14(27)10-31-19-13-7-8-30-18(13)22-11-23-19)15-16(21)26(20(29)24-17(15)28)9-12-5-3-2-4-6-12/h2-8,11H,9-10,21H2,1H3,(H,24,28,29)
InChIKeyYQOOGUASFLCAMG-UHFFFAOYSA-N
MW454.54 g/mol
LogP1.93
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 2549803) has the molecular formula C20H18N6O3S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID2549803
Molecular FormulaC20H18N6O3S2
Molecular Weight454.54 g/mol
Exact Mass454.09
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESCN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H18N6O3S2/c1-25(14(27)10-31-19-13-7-8-30-18(13)22-11-23-19)15-16(21)26(20(29)24-17(15)28)9-12-5-3-2-4-6-12/h2-8,11H,9-10,21H2,1H3,(H,24,28,29)
InChIKeyYQOOGUASFLCAMG-UHFFFAOYSA-N
XLogP1.93
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-Methyl-2-{[5-phenyl-2-(pyridin-2-YL)thieno[2,3-D]pyrimidin-4-YL]amino}acetamide
CID 17404784
N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025790
2-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)-propan-2-ylamino]acetamide
CID 2556904
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 3505680
N-phenyl-2-thiopheno[3,2-e]pyrimidin-4-ylthioacetamide
CID 4148380
N-cyclopentyl-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropanamide
CID 16316041
1-(4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-2-phenylethanone
CID 9969173
4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 46231850
1-[3-[[(1R)-1-phenylethyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 49788366
1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]prop-2-en-1-one
CID 49788425
7-[(2E)-4-(Dimethylamino)but-2-enoyl]-N-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 49788490
(E)-4-(dimethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 49788491

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (CID 2549803) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is CN(C(=O)CSc1ncnc2sccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is YQOOGUASFLCAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S2/c1-25(14(27)10-31-19-13-7-8-30-18(13)22-11-23-19)15-16(21)26(20(29)24-17(15)28)9-12-5-3-2-4-6-12/h2-8,11H,9-10,21H2,1H3,(H,24,28,29).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 454.54 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 2549803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).