2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C20H21N3O4S2 — CID 2939726

IUPAC2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C20H21N3O4S2/c1-2-7-23-19(25)17-14(15-6-4-9-27-15)11-28-18(17)22-20(23)29-12-16(24)21-10-13-5-3-8-26-13/h2,4,6,9,11,13H,1,3,5,7-8,10,12H2,(H,21,24)
InChIKeyOHUNXJQPAFTTBW-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.29
Rot. Bonds8

About 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2939726) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2939726
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C20H21N3O4S2/c1-2-7-23-19(25)17-14(15-6-4-9-27-15)11-28-18(17)22-20(23)29-12-16(24)21-10-13-5-3-8-26-13/h2,4,6,9,11,13H,1,3,5,7-8,10,12H2,(H,21,24)
InChIKeyOHUNXJQPAFTTBW-UHFFFAOYSA-N
XLogP3.29
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(2-furyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 711166
2-(Difluoromethylsulfanyl)-5-(furan-2-yl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2119359
3-allyl-5-(5-methyl-2-furyl)-2-[(2-oxopropyl)thio]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1189912
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 829482
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
2-(1,3-Benzodioxol-5-ylmethylthio)-5-(2-furanyl)-3-prop-2-enyl-4-thieno[2,3-d]pyrimidinone
CID 1288186
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
3-(Furan-2-ylmethyl)-5,6-dimethyl-2-[(4-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 1996039
3-Furan-2-ylmethyl-2-(2-methoxy-ethylamino)-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one
CID 2035962
N-cyclopentyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2089750

Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 2939726) is 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is C=CCn1c(SCC(=O)NCC2CCCO2)nc2scc(-c3ccco3)c2c1=O.
What is the InChIKey of 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is OHUNXJQPAFTTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-2-7-23-19(25)17-14(15-6-4-9-27-15)11-28-18(17)22-20(23)29-12-16(24)21-10-13-5-3-8-26-13/h2,4,6,9,11,13H,1,3,5,7-8,10,12H2,(H,21,24).
What are the key properties of 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 431.54 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2939726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).