N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide

C13H16ClN3O2S — CID 40965182

IUPACN-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide
SMILESCc1nc2c(c(=O)n1NC(=O)CCl)[C@H]1CCCC[C@H]1S2
InChIInChI=1S/C13H16ClN3O2S/c1-7-15-12-11(8-4-2-3-5-9(8)20-12)13(19)17(7)16-10(18)6-14/h8-9H,2-6H2,1H3,(H,16,18)/t8-,9+/m0/s1
InChIKeyWPJXFJRGSAPKJR-DTWKUNHWSA-N
MW313.81 g/mol
LogP1.99
Rot. Bonds2

About N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide

N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide (PubChem CID 40965182) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide
PubChem CID40965182
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC NameN-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide
SMILESCc1nc2c(c(=O)n1NC(=O)CCl)[C@H]1CCCC[C@H]1S2
InChIInChI=1S/C13H16ClN3O2S/c1-7-15-12-11(8-4-2-3-5-9(8)20-12)13(19)17(7)16-10(18)6-14/h8-9H,2-6H2,1H3,(H,16,18)/t8-,9+/m0/s1
InChIKeyWPJXFJRGSAPKJR-DTWKUNHWSA-N
XLogP1.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4bR,8aS)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide
CID 27768458
(4bR,8aS)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 95659011
2-[[(4bR,8aS)-3-(3-methylphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 40977013
2-[[(4bR,8aR)-3-(4-methoxyphenyl)-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40976980
2-chloro-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 12800072
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-oxo-4a,5,6,7,8,8a-hexahydro-1,3-benzothiazin-2-yl)acetamide
CID 52956594
2-chloro-N-piperidin-1-ylacetamide
CID 17164466
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 46813252
N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)adamantane-1-carboxamide
CID 3123930
2-cyclopentyl-N-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
CID 24823326
2-chloro-N-cyclododecylacetamide
CID 4285747
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4770759

Frequently Asked Questions

What is the IUPAC name of N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide?
The IUPAC name of N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide (CID 40965182) is N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide.
What is the SMILES notation for N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide?
The canonical SMILES for N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide is Cc1nc2c(c(=O)n1NC(=O)CCl)[C@H]1CCCC[C@H]1S2.
What is the InChIKey of N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide?
The InChIKey is WPJXFJRGSAPKJR-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-7-15-12-11(8-4-2-3-5-9(8)20-12)13(19)17(7)16-10(18)6-14/h8-9H,2-6H2,1H3,(H,16,18)/t8-,9+/m0/s1.
What are the key properties of N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide?
N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide has a molecular weight of 313.81 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4bR,8aR)-2-methyl-4-oxo-4b,5,6,7,8,8a-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-2-chloroacetamide is sourced from PubChem (CID 40965182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).