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

C22H18ClN3O3S2 — CID 1314320

IUPAC2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccco2)nc2scc(-c3ccccc3Cl)c2c1=O
InChIInChI=1S/C22H18ClN3O3S2/c1-2-9-26-21(28)19-16(15-7-3-4-8-17(15)23)12-30-20(19)25-22(26)31-13-18(27)24-11-14-6-5-10-29-14/h2-8,10,12H,1,9,11,13H2,(H,24,27)
InChIKeyLWVZPTKJPJESIX-UHFFFAOYSA-N
MW471.99 g/mol
LogP4.97
Rot. Bonds8

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

2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 1314320) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID1314320
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC Name2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccco2)nc2scc(-c3ccccc3Cl)c2c1=O
InChIInChI=1S/C22H18ClN3O3S2/c1-2-9-26-21(28)19-16(15-7-3-4-8-17(15)23)12-30-20(19)25-22(26)31-13-18(27)24-11-14-6-5-10-29-14/h2-8,10,12H,1,9,11,13H2,(H,24,27)
InChIKeyLWVZPTKJPJESIX-UHFFFAOYSA-N
XLogP4.97
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7201820
N-(furan-2-ylmethyl)-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2886838
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2999893
N-(furan-2-ylmethyl)-2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 1281399
5-(furan-2-yl)-2-(2-oxopropylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2386969
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 92543869
N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2386977
N-(furan-2-ylmethyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53206001
2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 1045490
2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetaldehyde
CID 143287330
2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41093943
N-(3-methylbutan-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4876394

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 1314320) is 2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is C=CCn1c(SCC(=O)NCc2ccco2)nc2scc(-c3ccccc3Cl)c2c1=O.
What is the InChIKey of 2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is LWVZPTKJPJESIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c1-2-9-26-21(28)19-16(15-7-3-4-8-17(15)23)12-30-20(19)25-22(26)31-13-18(27)24-11-14-6-5-10-29-14/h2-8,10,12H,1,9,11,13H2,(H,24,27).
What are the key properties of 2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 471.99 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1314320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).