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

C30H33N3O3S2 — CID 3192255

IUPAC2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCC1CCc2c(sc3nc(C45CC6CC(CC(C6)C4)C5)nc(SCC(=O)Nc4ccc5c(c4)OCO5)c23)C1
InChIInChI=1S/C30H33N3O3S2/c1-16-2-4-21-24(6-16)38-28-26(21)27(37-14-25(34)31-20-3-5-22-23(10-20)36-15-35-22)32-29(33-28)30-11-17-7-18(12-30)9-19(8-17)13-30/h3,5,10,16-19H,2,4,6-9,11-15H2,1H3,(H,31,34)
InChIKeyCZHZJWFEESUFLJ-UHFFFAOYSA-N
MW547.75 g/mol
LogP6.74
Rot. Bonds5

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

2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 3192255) has the molecular formula C30H33N3O3S2 and a molecular weight of 547.75 g/mol. Its IUPAC name is 2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID3192255
Molecular FormulaC30H33N3O3S2
Molecular Weight547.75 g/mol
Exact Mass547.20
IUPAC Name2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESCC1CCc2c(sc3nc(C45CC6CC(CC(C6)C4)C5)nc(SCC(=O)Nc4ccc5c(c4)OCO5)c23)C1
InChIInChI=1S/C30H33N3O3S2/c1-16-2-4-21-24(6-16)38-28-26(21)27(37-14-25(34)31-20-3-5-22-23(10-20)36-15-35-22)32-29(33-28)30-11-17-7-18(12-30)9-19(8-17)13-30/h3,5,10,16-19H,2,4,6-9,11-15H2,1H3,(H,31,34)
InChIKeyCZHZJWFEESUFLJ-UHFFFAOYSA-N
XLogP6.74
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.75
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1429584
N-(1,3-benzodioxol-5-yl)-2-[[(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1465329
N-(1,3-benzodioxol-5-yl)-2-[(7-cyclopropyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3206502
N-(1,3-benzodioxol-5-yl)-2-[(7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3898826
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1466763
N-(1,3-benzodioxol-5-yl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7875735
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-dimethoxyphenyl)-2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1429634
2-[(2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3200205
2-[2-(1-adamantyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 3213103
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-(4-acetylphenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1133352

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 3192255) is 2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is CC1CCc2c(sc3nc(C45CC6CC(CC(C6)C4)C5)nc(SCC(=O)Nc4ccc5c(c4)OCO5)c23)C1.
What is the InChIKey of 2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is CZHZJWFEESUFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S2/c1-16-2-4-21-24(6-16)38-28-26(21)27(37-14-25(34)31-20-3-5-22-23(10-20)36-15-35-22)32-29(33-28)30-11-17-7-18(12-30)9-19(8-17)13-30/h3,5,10,16-19H,2,4,6-9,11-15H2,1H3,(H,31,34).
What are the key properties of 2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 547.75 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-adamantyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 3192255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).