N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C23H17N3O3S3 — CID 2386977

IUPACN-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)NCc1ccco1
InChIInChI=1S/C23H17N3O3S3/c27-19(24-12-16-8-4-10-29-16)14-32-23-25-21-20(17(13-31-21)18-9-5-11-30-18)22(28)26(23)15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,24,27)
InChIKeyMVHKHFRTBPPVOA-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.18
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 2386977) has the molecular formula C23H17N3O3S3 and a molecular weight of 479.61 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID2386977
Molecular FormulaC23H17N3O3S3
Molecular Weight479.61 g/mol
Exact Mass479.04
IUPAC NameN-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)NCc1ccco1
InChIInChI=1S/C23H17N3O3S3/c27-19(24-12-16-8-4-10-29-16)14-32-23-25-21-20(17(13-31-21)18-9-5-11-30-18)22(28)26(23)15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,24,27)
InChIKeyMVHKHFRTBPPVOA-UHFFFAOYSA-N
XLogP5.18
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 2386977) is N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is MVHKHFRTBPPVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S3/c27-19(24-12-16-8-4-10-29-16)14-32-23-25-21-20(17(13-31-21)18-9-5-11-30-18)22(28)26(23)15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,24,27).
What are the key properties of N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 479.61 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-(4-oxo-3-phenyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2386977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).