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

C20H20N4O5S2 — CID 4665062

IUPACN-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O5S2/c1-10-7-13(24(27)28)14(29-2)8-12(10)21-16(25)9-30-20-22-18(26)17-11-5-3-4-6-15(11)31-19(17)23-20/h7-8H,3-6,9H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyQXYGJWFDFGFAFD-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.82
Rot. Bonds6

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

N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 4665062) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID4665062
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O5S2/c1-10-7-13(24(27)28)14(29-2)8-12(10)21-16(25)9-30-20-22-18(26)17-11-5-3-4-6-15(11)31-19(17)23-20/h7-8H,3-6,9H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyQXYGJWFDFGFAFD-UHFFFAOYSA-N
XLogP3.82
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3,5-dimethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 1460094
2-[[3-(3-chloro-2-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 23741144
methyl 4-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 40781334
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3217054
methyl 5-ethyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644271
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 166179025
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3616017
N-cyclopropyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3672134
N-(2-methoxyphenyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460197
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43813695
N-butyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3970902
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19644267

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 4665062) is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is COc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is QXYGJWFDFGFAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-10-7-13(24(27)28)14(29-2)8-12(10)21-16(25)9-30-20-22-18(26)17-11-5-3-4-6-15(11)31-19(17)23-20/h7-8H,3-6,9H2,1-2H3,(H,21,25)(H,22,23,26).
What are the key properties of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 460.54 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4665062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).