3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide

C25H31N3O4S — CID 92746016

IUPAC3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)cc1OC
InChIInChI=1S/C25H31N3O4S/c1-25(2,3)14-6-8-16-19(12-14)33-24-22(16)23(30)27-20(28-24)10-11-21(29)26-15-7-9-17(31-4)18(13-15)32-5/h7,9,13-14H,6,8,10-12H2,1-5H3,(H,26,29)(H,27,28,30)/t14-/m1/s1
InChIKeyMOVXXXCDQKCXNE-CQSZACIVSA-N
MW469.61 g/mol
LogP4.72
Rot. Bonds6

About 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide

3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 92746016) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide
PubChem CID92746016
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)cc1OC
InChIInChI=1S/C25H31N3O4S/c1-25(2,3)14-6-8-16-19(12-14)33-24-22(16)23(30)27-20(28-24)10-11-21(29)26-15-7-9-17(31-4)18(13-15)32-5/h7,9,13-14H,6,8,10-12H2,1-5H3,(H,26,29)(H,27,28,30)/t14-/m1/s1
InChIKeyMOVXXXCDQKCXNE-CQSZACIVSA-N
XLogP4.72
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide with MolForge

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Related Compounds

3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 50763557
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 20930491
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(3-ethylphenyl)propanamide
CID 46287844
3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 92719549
3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 92719503
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide
CID 20930485
3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 92719547
N-(2-acetamidoethyl)-3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 20930521
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
CID 92745986
7-tert-butyl-2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2916693
N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
CID 92746042
7-tert-butyl-2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3228501

Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide (CID 92746016) is 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)cc1OC.
What is the InChIKey of 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is MOVXXXCDQKCXNE-CQSZACIVSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-25(2,3)14-6-8-16-19(12-14)33-24-22(16)23(30)27-20(28-24)10-11-21(29)26-15-7-9-17(31-4)18(13-15)32-5/h7,9,13-14H,6,8,10-12H2,1-5H3,(H,26,29)(H,27,28,30)/t14-/m1/s1.
What are the key properties of 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide?
3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 469.61 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 92746016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).