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

C33H39N3O3S2 — CID 2612958

IUPAC2-[[(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
SMILESCOc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3C(C)C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c1
InChIInChI=1S/C33H39N3O3S2/c1-19(2)23-10-8-9-11-25(23)34-28(37)18-40-32-35-30-29(24-15-13-21(33(4,5)6)16-27(24)41-30)31(38)36(32)26-17-22(39-7)14-12-20(26)3/h8-12,14,17,19,21H,13,15-16,18H2,1-7H3,(H,34,37)/t21-/m0/s1
InChIKeyXIKSRIFIFBIIGI-NRFANRHFSA-N
MW589.83 g/mol
LogP7.77
Rot. Bonds7

About 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

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 (PubChem CID 2612958) has the molecular formula C33H39N3O3S2 and a molecular weight of 589.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID2612958
Molecular FormulaC33H39N3O3S2
Molecular Weight589.83 g/mol
Exact Mass589.24
IUPAC Name2-[[(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
SMILESCOc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3C(C)C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c1
InChIInChI=1S/C33H39N3O3S2/c1-19(2)23-10-8-9-11-25(23)34-28(37)18-40-32-35-30-29(24-15-13-21(33(4,5)6)16-27(24)41-30)31(38)36(32)26-17-22(39-7)14-12-20(26)3/h8-12,14,17,19,21H,13,15-16,18H2,1-7H3,(H,34,37)/t21-/m0/s1
InChIKeyXIKSRIFIFBIIGI-NRFANRHFSA-N
XLogP7.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.83
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C)c(-n2c(SCC(=O)Nc3ccccc3C(C)C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c1.
What is the InChIKey of 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?
The InChIKey is XIKSRIFIFBIIGI-NRFANRHFSA-N. The full InChI is InChI=1S/C33H39N3O3S2/c1-19(2)23-10-8-9-11-25(23)34-28(37)18-40-32-35-30-29(24-15-13-21(33(4,5)6)16-27(24)41-30)31(38)36(32)26-17-22(39-7)14-12-20(26)3/h8-12,14,17,19,21H,13,15-16,18H2,1-7H3,(H,34,37)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 589.83 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2612958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).