N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide

C20H20N4O4S — CID 24565081

IUPACN-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide
SMILESCC1CCc2c(sc3ncn(CC(=O)N(C)c4ccc([N+](=O)[O-])cc4)c(=O)c23)C1
InChIInChI=1S/C20H20N4O4S/c1-12-3-8-15-16(9-12)29-19-18(15)20(26)23(11-21-19)10-17(25)22(2)13-4-6-14(7-5-13)24(27)28/h4-7,11-12H,3,8-10H2,1-2H3
InChIKeyCSCHMIWQNMOQMU-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.15
Rot. Bonds4

About N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide

N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide (PubChem CID 24565081) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide
PubChem CID24565081
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide
SMILESCC1CCc2c(sc3ncn(CC(=O)N(C)c4ccc([N+](=O)[O-])cc4)c(=O)c23)C1
InChIInChI=1S/C20H20N4O4S/c1-12-3-8-15-16(9-12)29-19-18(15)20(26)23(11-21-19)10-17(25)22(2)13-4-6-14(7-5-13)24(27)28/h4-7,11-12H,3,8-10H2,1-2H3
InChIKeyCSCHMIWQNMOQMU-UHFFFAOYSA-N
XLogP3.15
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1412178
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
N-ethyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylprop-2-enyl)acetamide
CID 51196066
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
N-[(3-chlorophenyl)methyl]-N-methyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 8576499
(4-methylcyclohexyl) 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404918
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78561368
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 17400387
3-(2,2-dimethylpropyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 70862894
(7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629635
ethyl 4-[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]piperazine-1-carboxylate
CID 46642324
(7R)-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25387649

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide?
The IUPAC name of N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide (CID 24565081) is N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide?
The canonical SMILES for N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide is CC1CCc2c(sc3ncn(CC(=O)N(C)c4ccc([N+](=O)[O-])cc4)c(=O)c23)C1.
What is the InChIKey of N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide?
The InChIKey is CSCHMIWQNMOQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12-3-8-15-16(9-12)29-19-18(15)20(26)23(11-21-19)10-17(25)22(2)13-4-6-14(7-5-13)24(27)28/h4-7,11-12H,3,8-10H2,1-2H3.
What are the key properties of N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide?
N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide has a molecular weight of 412.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 24565081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).