N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide

C21H23N5O5S2 — CID 40781994

IUPACN'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide
SMILESCCCCn1c(SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H23N5O5S2/c1-4-5-10-25-20(29)17-12(2)13(3)33-19(17)22-21(25)32-11-16(27)23-24-18(28)14-6-8-15(9-7-14)26(30)31/h6-9H,4-5,10-11H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyAIHUZXMTRODUMY-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.34
Rot. Bonds8

About N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide

N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide (PubChem CID 40781994) has the molecular formula C21H23N5O5S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide
PubChem CID40781994
Molecular FormulaC21H23N5O5S2
Molecular Weight489.58 g/mol
Exact Mass489.11
IUPAC NameN'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide
SMILESCCCCn1c(SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C21H23N5O5S2/c1-4-5-10-25-20(29)17-12(2)13(3)33-19(17)22-21(25)32-11-16(27)23-24-18(28)14-6-8-15(9-7-14)26(30)31/h6-9H,4-5,10-11H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyAIHUZXMTRODUMY-UHFFFAOYSA-N
XLogP3.34
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 40782023
2-[[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]acetamide
CID 8578066
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 7183802
N-(5-bromo-2-pyridinyl)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 46666235
2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 7738973
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-heptan-2-ylacetamide
CID 78682808
N-(4-acetylphenyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 1206737
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 46606254
3-butyl-2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 22830706
N-(2-methyl-5-nitrophenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 99137971
N-[4-[2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]phenyl]butanamide
CID 16556591
2-[3-(3-ethoxypropyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 7359967

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide (CID 40781994) is N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide is CCCCn1c(SCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide?
The InChIKey is AIHUZXMTRODUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S2/c1-4-5-10-25-20(29)17-12(2)13(3)33-19(17)22-21(25)32-11-16(27)23-24-18(28)14-6-8-15(9-7-14)26(30)31/h6-9H,4-5,10-11H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide?
N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide has a molecular weight of 489.58 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 40781994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).