3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide

C23H25N5O2S2 — CID 46668831

IUPAC3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide
SMILESCC1CCc2c(sc3nc(SCC(=O)Nc4cccc(C(=O)NC5CC5)c4)nc(N)c23)C1
InChIInChI=1S/C23H25N5O2S2/c1-12-5-8-16-17(9-12)32-22-19(16)20(24)27-23(28-22)31-11-18(29)25-15-4-2-3-13(10-15)21(30)26-14-6-7-14/h2-4,10,12,14H,5-9,11H2,1H3,(H,25,29)(H,26,30)(H2,24,27,28)
InChIKeyGPPBPSSZNGWCIF-UHFFFAOYSA-N
MW467.62 g/mol
LogP4.02
Rot. Bonds6

About 3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide

3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide (PubChem CID 46668831) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide
PubChem CID46668831
Molecular FormulaC23H25N5O2S2
Molecular Weight467.62 g/mol
Exact Mass467.14
IUPAC Name3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide
SMILESCC1CCc2c(sc3nc(SCC(=O)Nc4cccc(C(=O)NC5CC5)c4)nc(N)c23)C1
InChIInChI=1S/C23H25N5O2S2/c1-12-5-8-16-17(9-12)32-22-19(16)20(24)27-23(28-22)31-11-18(29)25-15-4-2-3-13(10-15)21(30)26-14-6-7-14/h2-4,10,12,14H,5-9,11H2,1H3,(H,25,29)(H,26,30)(H2,24,27,28)
InChIKeyGPPBPSSZNGWCIF-UHFFFAOYSA-N
XLogP4.02
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide with MolForge

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Related Compounds

2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 18080527
2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 34652545
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 18080862
2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 25357336
N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 6551226
7-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3692218
2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone
CID 38917336
2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 3799730
2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
CID 1281778
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 29377571
N-cyclopropyl-3-[(2-phenylsulfanylacetyl)amino]benzamide
CID 27447667
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027824

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide (CID 46668831) is 3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide is CC1CCc2c(sc3nc(SCC(=O)Nc4cccc(C(=O)NC5CC5)c4)nc(N)c23)C1.
What is the InChIKey of 3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide?
The InChIKey is GPPBPSSZNGWCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-12-5-8-16-17(9-12)32-22-19(16)20(24)27-23(28-22)31-11-18(29)25-15-4-2-3-13(10-15)21(30)26-14-6-7-14/h2-4,10,12,14H,5-9,11H2,1H3,(H,25,29)(H,26,30)(H2,24,27,28).
What are the key properties of 3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide?
3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide has a molecular weight of 467.62 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 46668831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).