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

C26H31N3O2S2 — CID 4850047

IUPACN-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C26H31N3O2S2/c1-17-12-14-19(15-13-17)29-25(31)23-20-10-6-7-11-21(20)33-24(23)27-26(29)32-16-22(30)28(2)18-8-4-3-5-9-18/h12-15,18H,3-11,16H2,1-2H3
InChIKeyCTKDYZJNBIGJPQ-UHFFFAOYSA-N
MW481.69 g/mol
LogP5.52
Rot. Bonds5

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

N-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 4850047) has the molecular formula C26H31N3O2S2 and a molecular weight of 481.69 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID4850047
Molecular FormulaC26H31N3O2S2
Molecular Weight481.69 g/mol
Exact Mass481.19
IUPAC NameN-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C26H31N3O2S2/c1-17-12-14-19(15-13-17)29-25(31)23-20-10-6-7-11-21(20)33-24(23)27-26(29)32-16-22(30)28(2)18-8-4-3-5-9-18/h12-15,18H,3-11,16H2,1-2H3
InChIKeyCTKDYZJNBIGJPQ-UHFFFAOYSA-N
XLogP5.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.69
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-cyclohexyl-2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-methylacetamide
CID 2417561
N-methyl-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-phenylacetamide
CID 35645824
N-carbamoyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2691108
N,N-dimethyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1235012
3-(4-methylphenyl)-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3276165
N-(furan-2-ylmethyl)-N-methyl-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 30552401
2-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 4270186
3-(4-methylphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767974
N-butan-2-yl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3973406
2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide
CID 7459601
N-(3-methylbutan-2-yl)-2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 55317645
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 4850047) is N-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of N-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is CTKDYZJNBIGJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S2/c1-17-12-14-19(15-13-17)29-25(31)23-20-10-6-7-11-21(20)33-24(23)27-26(29)32-16-22(30)28(2)18-8-4-3-5-9-18/h12-15,18H,3-11,16H2,1-2H3.
What are the key properties of N-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 481.69 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4850047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).