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

C19H21N3O3S2 — CID 2089751

IUPACN-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCCCC)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C19H21N3O3S2/c1-3-5-8-20-15(23)12-27-19-21-17-16(18(24)22(19)9-4-2)13(11-26-17)14-7-6-10-25-14/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3,(H,20,23)
InChIKeyKAZQCXLQRVTLEL-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.91
Rot. Bonds9

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

N-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 2089751) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID2089751
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC NameN-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NCCCC)nc2scc(-c3ccco3)c2c1=O
InChIInChI=1S/C19H21N3O3S2/c1-3-5-8-20-15(23)12-27-19-21-17-16(18(24)22(19)9-4-2)13(11-26-17)14-7-6-10-25-14/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3,(H,20,23)
InChIKeyKAZQCXLQRVTLEL-UHFFFAOYSA-N
XLogP3.91
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 2089751) is N-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is C=CCn1c(SCC(=O)NCCCC)nc2scc(-c3ccco3)c2c1=O.
What is the InChIKey of N-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is KAZQCXLQRVTLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-3-5-8-20-15(23)12-27-19-21-17-16(18(24)22(19)9-4-2)13(11-26-17)14-7-6-10-25-14/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3,(H,20,23).
What are the key properties of N-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 403.53 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-(furan-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2089751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).