N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

C21H21N3O2S2 — CID 6551226

IUPACN-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)c1
InChIInChI=1S/C21H21N3O2S2/c1-12-6-7-16-17(8-12)28-21-19(16)20(22-11-23-21)27-10-18(26)24-15-5-3-4-14(9-15)13(2)25/h3-5,9,11-12H,6-8,10H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyBSFAPHJMFXHVDQ-GFCCVEGCSA-N
MW411.55 g/mol
LogP4.75
Rot. Bonds5

About N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 6551226) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID6551226
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC NameN-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)c1
InChIInChI=1S/C21H21N3O2S2/c1-12-6-7-16-17(8-12)28-21-19(16)20(22-11-23-21)27-10-18(26)24-15-5-3-4-14(9-15)13(2)25/h3-5,9,11-12H,6-8,10H2,1-2H3,(H,24,26)/t12-/m1/s1
InChIKeyBSFAPHJMFXHVDQ-GFCCVEGCSA-N
XLogP4.75
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1133352
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 44640959
N-(3,5-dichlorophenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636650
N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636119
N-benzyl-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 2295750
N-(3-acetylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7875711
N-(2-ethoxyphenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1074019
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
N-(3-cyanothiophen-2-yl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7637357
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1191500
N-(furan-2-ylmethyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2792330
N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7790509

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (CID 6551226) is N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is BSFAPHJMFXHVDQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-12-6-7-16-17(8-12)28-21-19(16)20(22-11-23-21)27-10-18(26)24-15-5-3-4-14(9-15)13(2)25/h3-5,9,11-12H,6-8,10H2,1-2H3,(H,24,26)/t12-/m1/s1.
What are the key properties of N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 411.55 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 6551226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).