2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide

C17H23N3O2S2 — CID 8928879

IUPAC2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
InChIInChI=1S/C17H23N3O2S2/c1-9(2)18-14(21)8-23-7-13-19-16(22)15-11-5-4-10(3)6-12(11)24-17(15)20-13/h9-10H,4-8H2,1-3H3,(H,18,21)(H,19,20,22)/t10-/m1/s1
InChIKeyHTXUSOVXOBNLRU-SNVBAGLBSA-N
MW365.52 g/mol
LogP2.87
Rot. Bonds5

About 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide

2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide (PubChem CID 8928879) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide
PubChem CID8928879
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Name2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3
InChIInChI=1S/C17H23N3O2S2/c1-9(2)18-14(21)8-23-7-13-19-16(22)15-11-5-4-10(3)6-12(11)24-17(15)20-13/h9-10H,4-8H2,1-3H3,(H,18,21)(H,19,20,22)/t10-/m1/s1
InChIKeyHTXUSOVXOBNLRU-SNVBAGLBSA-N
XLogP2.87
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 8928901
N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
CID 8928867
N-(3-methylbutyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
CID 8928893
(7S)-7-methyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928866
(7R)-7-methyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928865
2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8928861
N-(3-fluorophenyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
CID 8928895
(2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119243664
N-methyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-phenylacetamide
CID 8928844
N-(cyclopropylmethyl)-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propylacetamide
CID 8928905
N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 78856485
N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7575563

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide (CID 8928879) is 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3.
What is the InChIKey of 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide?
The InChIKey is HTXUSOVXOBNLRU-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-9(2)18-14(21)8-23-7-13-19-16(22)15-11-5-4-10(3)6-12(11)24-17(15)20-13/h9-10H,4-8H2,1-3H3,(H,18,21)(H,19,20,22)/t10-/m1/s1.
What are the key properties of 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide?
2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide has a molecular weight of 365.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 8928879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).