2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C35H43N3O2S2 — CID 166181014

IUPAC2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)Sc1nc2sc3c(c2c(=O)n1-c1c(C)cccc1C)CCC(C(C)(C)C)C3
InChIInChI=1S/C35H43N3O2S2/c1-19(2)25-15-11-12-20(3)29(25)36-31(39)23(6)41-34-37-32-28(26-17-16-24(35(7,8)9)18-27(26)42-32)33(40)38(34)30-21(4)13-10-14-22(30)5/h10-15,19,23-24H,16-18H2,1-9H3,(H,36,39)
InChIKeyPSJPSTBQVQSKKM-UHFFFAOYSA-N
MW601.88 g/mol
LogP8.77
Rot. Bonds6

About 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide

2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 166181014) has the molecular formula C35H43N3O2S2 and a molecular weight of 601.88 g/mol. Its IUPAC name is 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID166181014
Molecular FormulaC35H43N3O2S2
Molecular Weight601.88 g/mol
Exact Mass601.28
IUPAC Name2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)Sc1nc2sc3c(c2c(=O)n1-c1c(C)cccc1C)CCC(C(C)(C)C)C3
InChIInChI=1S/C35H43N3O2S2/c1-19(2)25-15-11-12-20(3)29(25)36-31(39)23(6)41-34-37-32-28(26-17-16-24(35(7,8)9)18-27(26)42-32)33(40)38(34)30-21(4)13-10-14-22(30)5/h10-15,19,23-24H,16-18H2,1-9H3,(H,36,39)
InChIKeyPSJPSTBQVQSKKM-UHFFFAOYSA-N
XLogP8.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.88
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide with MolForge

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Related Compounds

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112785327
2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
CID 166346503
2-[[(7S)-7-tert-butyl-3-(5-methoxy-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2612958
7-tert-butyl-2-hydrazinyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735853
7-tert-butyl-3-(2-methylphenyl)-2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3824314
N-(2,6-dimethylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 55419217
N-carbamoyl-2-[(7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 3980348
(2R)-2-[[(7S)-7-methyl-3-(2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2537384
2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
CID 4844489
ethyl 2-[(7-tert-butyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 3132878
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 35773369
7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4637795

Frequently Asked Questions

What is the IUPAC name of 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 166181014) is 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is Cc1cccc(C(C)C)c1NC(=O)C(C)Sc1nc2sc3c(c2c(=O)n1-c1c(C)cccc1C)CCC(C(C)(C)C)C3.
What is the InChIKey of 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is PSJPSTBQVQSKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O2S2/c1-19(2)25-15-11-12-20(3)29(25)36-31(39)23(6)41-34-37-32-28(26-17-16-24(35(7,8)9)18-27(26)42-32)33(40)38(34)30-21(4)13-10-14-22(30)5/h10-15,19,23-24H,16-18H2,1-9H3,(H,36,39).
What are the key properties of 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 601.88 g/mol, XLogP of 8.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-tert-butyl-3-(2,6-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 166181014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).