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

C26H33N3O2S2 — CID 4270186

IUPAC2-[[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
SMILESCc1ccc(-n2c(SCC(=O)N(C(C)C)C(C)C)nc3sc4c(c3c2=O)CCCC4)cc1C
InChIInChI=1S/C26H33N3O2S2/c1-15(2)28(16(3)4)22(30)14-32-26-27-24-23(20-9-7-8-10-21(20)33-24)25(31)29(26)19-12-11-17(5)18(6)13-19/h11-13,15-16H,7-10,14H2,1-6H3
InChIKeyJDCBTYQATTXNHC-UHFFFAOYSA-N
MW483.70 g/mol
LogP5.68
Rot. Bonds6

About 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

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 (PubChem CID 4270186) has the molecular formula C26H33N3O2S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID4270186
Molecular FormulaC26H33N3O2S2
Molecular Weight483.70 g/mol
Exact Mass483.20
IUPAC Name2-[[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
SMILESCc1ccc(-n2c(SCC(=O)N(C(C)C)C(C)C)nc3sc4c(c3c2=O)CCCC4)cc1C
InChIInChI=1S/C26H33N3O2S2/c1-15(2)28(16(3)4)22(30)14-32-26-27-24-23(20-9-7-8-10-21(20)33-24)25(31)29(26)19-12-11-17(5)18(6)13-19/h11-13,15-16H,7-10,14H2,1-6H3
InChIKeyJDCBTYQATTXNHC-UHFFFAOYSA-N
XLogP5.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-(cyclopropylmethyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 31489033
3-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7897851
2-[[3-(3-chloro-4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2597803
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
N-(cyclopropylcarbamoyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24558174
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-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
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 4813831
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
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
3-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2060042

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2c(SCC(=O)N(C(C)C)C(C)C)nc3sc4c(c3c2=O)CCCC4)cc1C.
What is the InChIKey of 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?
The InChIKey is JDCBTYQATTXNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S2/c1-15(2)28(16(3)4)22(30)14-32-26-27-24-23(20-9-7-8-10-21(20)33-24)25(31)29(26)19-12-11-17(5)18(6)13-19/h11-13,15-16H,7-10,14H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 483.70 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4270186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).