2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C22H23N3O4S2 — CID 3516389

IUPAC2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C22H23N3O4S2/c1-2-28-11-6-10-25-21(27)20-19(16-8-3-4-9-17(16)31-20)24-22(25)30-14-18(26)23-13-15-7-5-12-29-15/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3,(H,23,26)
InChIKeyMFQZXYBMMXSVSL-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.04
Rot. Bonds10

About 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3516389) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID3516389
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C22H23N3O4S2/c1-2-28-11-6-10-25-21(27)20-19(16-8-3-4-9-17(16)31-20)24-22(25)30-14-18(26)23-13-15-7-5-12-29-15/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3,(H,23,26)
InChIKeyMFQZXYBMMXSVSL-UHFFFAOYSA-N
XLogP4.04
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide 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-[2-({2-[(2-furylmethyl)amino]-2-oxoethyl}thio)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]benzamide
CID 3239154
N-(2-furanylmethyl)-2-[[4-oxo-3-[3-(1-pyrrolidinyl)propyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]thio]acetamide
CID 16189409
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 829482
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(3-furan-2-ylmethyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-acetamide
CID 644403
2-[3-(furan-2-ylmethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 662341
N-(2-furylmethyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
CID 1192603
N-[(furan-2-yl)methyl]-2-({3-[(furan-2-yl)methyl]-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}sulfanyl)acetamide
CID 1249408
N-(2-furylmethyl)-2-{[3-(2-methyl-2-propen-1-yl)-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]thio}acetamide
CID 1291048
2-{[5,6-dimethyl-3-(4-methylphenyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl]thio}-N-(2-furylmethyl)acetamide
CID 1292507
2-(6,6-Dimethyl-4-oxo-3-p-tolyl-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-ylsulf anyl)-N-furan-2-ylmethyl-acetamide
CID 1925774
3-(Furan-2-ylmethyl)-5,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 1996039
N-(furan-2-ylmethyl)-2-{[3-(4-methoxyphenyl)-7-methyl-4-oxo-3,4,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 2009461

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 3516389) is 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCOCCCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is MFQZXYBMMXSVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-2-28-11-6-10-25-21(27)20-19(16-8-3-4-9-17(16)31-20)24-22(25)30-14-18(26)23-13-15-7-5-12-29-15/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3,(H,23,26).
What are the key properties of 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 457.58 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-ethoxypropyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3516389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).