3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide

C17H16N4O3S2 — CID 27355182

IUPAC3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
SMILESCc1nc(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])c2c(C)c(C)sc2n1
InChIInChI=1S/C17H16N4O3S2/c1-8-9(2)26-17-14(8)16(19-10(3)20-17)25-7-12-5-4-11(15(18)22)6-13(12)21(23)24/h4-6H,7H2,1-3H3,(H2,18,22)
InChIKeyMMNIXMCJMSRDDY-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.92
Rot. Bonds5

About 3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide

3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide (PubChem CID 27355182) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
PubChem CID27355182
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
SMILESCc1nc(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])c2c(C)c(C)sc2n1
InChIInChI=1S/C17H16N4O3S2/c1-8-9(2)26-17-14(8)16(19-10(3)20-17)25-7-12-5-4-11(15(18)22)6-13(12)21(23)24/h4-6H,7H2,1-3H3,(H2,18,22)
InChIKeyMMNIXMCJMSRDDY-UHFFFAOYSA-N
XLogP3.92
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
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-(2,3-dimethyl-6-nitrophenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7362605
4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
CID 26971612
4-ethyl-3-nitrobenzamide
CID 57169483
4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide
CID 25416403
5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
CID 56563656
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
CID 27312029
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
N-(3-acetylphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 4822103
4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide
CID 27322311
4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide
CID 66128719
methyl 4-methyl-3-[[2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]benzoate
CID 7680314

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide?
The IUPAC name of 3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide (CID 27355182) is 3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for 3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide?
The canonical SMILES for 3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide is Cc1nc(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])c2c(C)c(C)sc2n1.
What is the InChIKey of 3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide?
The InChIKey is MMNIXMCJMSRDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-8-9(2)26-17-14(8)16(19-10(3)20-17)25-7-12-5-4-11(15(18)22)6-13(12)21(23)24/h4-6H,7H2,1-3H3,(H2,18,22).
What are the key properties of 3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide?
3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide has a molecular weight of 388.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 27355182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).