2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C23H27N3OS2 — CID 7130193

IUPAC2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C(C)(C)C)C4)cc1
InChIInChI=1S/C23H27N3OS2/c1-14-5-8-16(9-6-14)26-19(27)12-28-21-20-17-10-7-15(23(2,3)4)11-18(17)29-22(20)25-13-24-21/h5-6,8-9,13,15H,7,10-12H2,1-4H3,(H,26,27)/t15-/m0/s1
InChIKeyGMLGDLAXRADMFF-HNNXBMFYSA-N
MW425.62 g/mol
LogP5.88
Rot. Bonds4

About 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 7130193) has the molecular formula C23H27N3OS2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID7130193
Molecular FormulaC23H27N3OS2
Molecular Weight425.62 g/mol
Exact Mass425.16
IUPAC Name2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C(C)(C)C)C4)cc1
InChIInChI=1S/C23H27N3OS2/c1-14-5-8-16(9-6-14)26-19(27)12-28-21-20-17-10-7-15(23(2,3)4)11-18(17)29-22(20)25-13-24-21/h5-6,8-9,13,15H,7,10-12H2,1-4H3,(H,26,27)/t15-/m0/s1
InChIKeyGMLGDLAXRADMFF-HNNXBMFYSA-N
XLogP5.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide with MolForge

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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
N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide
CID 3189342
2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N,N-diethylacetamide
CID 3189348
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 3166832
cyclohexyl 2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3189770
cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7130253
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-acetylphenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 6551226
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-(4-methylphenyl)sulfonyl-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44641705
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-tert-butylphenyl)acetamide
CID 44644565
N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636119

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 7130193) is 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C(C)(C)C)C4)cc1.
What is the InChIKey of 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is GMLGDLAXRADMFF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N3OS2/c1-14-5-8-16(9-6-14)26-19(27)12-28-21-20-17-10-7-15(23(2,3)4)11-18(17)29-22(20)25-13-24-21/h5-6,8-9,13,15H,7,10-12H2,1-4H3,(H,26,27)/t15-/m0/s1.
What are the key properties of 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 425.62 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 7130193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).