2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C18H17N3O3S2 — CID 1304762

IUPAC2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESC=CCn1c(SCC(N)=O)nc2scc(-c3ccc(OC)cc3)c2c1=O
InChIInChI=1S/C18H17N3O3S2/c1-3-8-21-17(23)15-13(11-4-6-12(24-2)7-5-11)9-25-16(15)20-18(21)26-10-14(19)22/h3-7,9H,1,8,10H2,2H3,(H2,19,22)
InChIKeyHYDMUICROFRHHF-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.90
Rot. Bonds7

About 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1304762) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID1304762
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESC=CCn1c(SCC(N)=O)nc2scc(-c3ccc(OC)cc3)c2c1=O
InChIInChI=1S/C18H17N3O3S2/c1-3-8-21-17(23)15-13(11-4-6-12(24-2)7-5-11)9-25-16(15)20-18(21)26-10-14(19)22/h3-7,9H,1,8,10H2,2H3,(H2,19,22)
InChIKeyHYDMUICROFRHHF-UHFFFAOYSA-N
XLogP2.90
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 1304762) is 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(OC)cc3)c2c1=O.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is HYDMUICROFRHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-3-8-21-17(23)15-13(11-4-6-12(24-2)7-5-11)9-25-16(15)20-18(21)26-10-14(19)22/h3-7,9H,1,8,10H2,2H3,(H2,19,22).
What are the key properties of 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 387.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1304762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).