2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide

C20H15ClN4O3S3 — CID 24654378

IUPAC2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide
SMILESO=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C20H15ClN4O3S3/c21-13-5-2-1-4-11(13)18(27)25-24-16(26)10-29-9-15-22-19(28)17-12(8-31-20(17)23-15)14-6-3-7-30-14/h1-8H,9-10H2,(H,24,26)(H,25,27)(H,22,23,28)
InChIKeyGCLJDOBBJSSAOX-UHFFFAOYSA-N
MW491.02 g/mol
LogP4.06
Rot. Bonds6

About 2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide

2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide (PubChem CID 24654378) has the molecular formula C20H15ClN4O3S3 and a molecular weight of 491.02 g/mol. Its IUPAC name is 2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide
PubChem CID24654378
Molecular FormulaC20H15ClN4O3S3
Molecular Weight491.02 g/mol
Exact Mass490.00
IUPAC Name2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide
SMILESO=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C20H15ClN4O3S3/c21-13-5-2-1-4-11(13)18(27)25-24-16(26)10-29-9-15-22-19(28)17-12(8-31-20(17)23-15)14-6-3-7-30-14/h1-8H,9-10H2,(H,24,26)(H,25,27)(H,22,23,28)
InChIKeyGCLJDOBBJSSAOX-UHFFFAOYSA-N
XLogP4.06
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-methylhexan-2-yl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24659184
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 24654883
N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-phenylacetamide
CID 24654386
2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 30659426
N-(3-ethoxypropyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24654491
N-(3,4-dimethoxyphenyl)-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24654465
N-benzyl-N-methyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 24658759
N-[5-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 2604038
N',N'-dimethyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetohydrazide
CID 9179495
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 35351047
2-(2-bromoethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065049
2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2097897

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide (CID 24654378) is 2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide is O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)NNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide?
The InChIKey is GCLJDOBBJSSAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S3/c21-13-5-2-1-4-11(13)18(27)25-24-16(26)10-29-9-15-22-19(28)17-12(8-31-20(17)23-15)14-6-3-7-30-14/h1-8H,9-10H2,(H,24,26)(H,25,27)(H,22,23,28).
What are the key properties of 2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide?
2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide has a molecular weight of 491.02 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 24654378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).