N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide

C16H13N5O5S2 — CID 46661567

IUPACN'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nc2ccsc2c1=O
InChIInChI=1S/C16H13N5O5S2/c1-20-15(24)13-11(5-6-27-13)17-16(20)28-8-12(22)18-19-14(23)9-3-2-4-10(7-9)21(25)26/h2-7H,8H2,1H3,(H,18,22)(H,19,23)
InChIKeyXRTNNFQXNHJNSX-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.46
Rot. Bonds5

About N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide

N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide (PubChem CID 46661567) has the molecular formula C16H13N5O5S2 and a molecular weight of 419.44 g/mol. Its IUPAC name is N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide
PubChem CID46661567
Molecular FormulaC16H13N5O5S2
Molecular Weight419.44 g/mol
Exact Mass419.04
IUPAC NameN'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nc2ccsc2c1=O
InChIInChI=1S/C16H13N5O5S2/c1-20-15(24)13-11(5-6-27-13)17-16(20)28-8-12(22)18-19-14(23)9-3-2-4-10(7-9)21(25)26/h2-7H,8H2,1H3,(H,18,22)(H,19,23)
InChIKeyXRTNNFQXNHJNSX-UHFFFAOYSA-N
XLogP1.46
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.46
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

N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 46661601
N-(4-methyl-3-nitrophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336502
N-(3-acetamidophenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33337236
3-methyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[3,2-d]pyrimidin-4-one
CID 33342433
N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 29351963
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 17418807
N-(4-methoxyphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33335871
N,N-dimethyl-3-[(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 55988670
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 46666436
N-(2-chloro-4-methylphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33336073
N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46661021
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33336404

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide (CID 46661567) is N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide is Cn1c(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nc2ccsc2c1=O.
What is the InChIKey of N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide?
The InChIKey is XRTNNFQXNHJNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O5S2/c1-20-15(24)13-11(5-6-27-13)17-16(20)28-8-12(22)18-19-14(23)9-3-2-4-10(7-9)21(25)26/h2-7H,8H2,1H3,(H,18,22)(H,19,23).
What are the key properties of N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide?
N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide has a molecular weight of 419.44 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 46661567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).