2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C26H27N3O3S2 — CID 40976980

IUPAC2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c(c2=O)[C@H]2CCCC[C@H]2S3)cc1
InChIInChI=1S/C26H27N3O3S2/c1-16-7-9-17(10-8-16)27-22(30)15-33-26-28-24-23(20-5-3-4-6-21(20)34-24)25(31)29(26)18-11-13-19(32-2)14-12-18/h7-14,20-21H,3-6,15H2,1-2H3,(H,27,30)/t20-,21+/m0/s1
InChIKeyIBYBHPNBTHMTGA-LEWJYISDSA-N
MW493.65 g/mol
LogP5.41
Rot. Bonds6

About 2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 40976980) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID40976980
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC Name2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c(c2=O)[C@H]2CCCC[C@H]2S3)cc1
InChIInChI=1S/C26H27N3O3S2/c1-16-7-9-17(10-8-16)27-22(30)15-33-26-28-24-23(20-5-3-4-6-21(20)34-24)25(31)29(26)18-11-13-19(32-2)14-12-18/h7-14,20-21H,3-6,15H2,1-2H3,(H,27,30)/t20-,21+/m0/s1
InChIKeyIBYBHPNBTHMTGA-LEWJYISDSA-N
XLogP5.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 40977013
2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 135438995
2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2156131
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2155323
N-(4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1384585
N-(3-methoxyphenyl)-2-[[6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4614368
N-(4-ethoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3442212
N-(4-hydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27918995
ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2155301
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4120310
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40649289
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 986884

Frequently Asked Questions

What is the IUPAC name of 2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 40976980) is 2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c(c2=O)[C@H]2CCCC[C@H]2S3)cc1.
What is the InChIKey of 2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is IBYBHPNBTHMTGA-LEWJYISDSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-16-7-9-17(10-8-16)27-22(30)15-33-26-28-24-23(20-5-3-4-6-21(20)34-24)25(31)29(26)18-11-13-19(32-2)14-12-18/h7-14,20-21H,3-6,15H2,1-2H3,(H,27,30)/t20-,21+/m0/s1.
What are the key properties of 2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 493.65 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 40976980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).