ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

C23H27N5O3S2 — CID 143295685

IUPACethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCC.CCc1cc2c(NCCNC(=O)c3cccc(C#N)c3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C21H21N5O3S2.C2H6/c1-3-15-10-16-18(25-21(26-20(16)31-15)30-12-17(27)29-2)23-7-8-24-19(28)14-6-4-5-13(9-14)11-22;1-2/h4-6,9-10H,3,7-8,12H2,1-2H3,(H,24,28)(H,23,25,26);1-2H3
InChIKeyWSMMMNTZBFOCOH-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.26
Rot. Bonds9

About ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate

ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (PubChem CID 143295685) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
PubChem CID143295685
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC Nameethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
SMILESCC.CCc1cc2c(NCCNC(=O)c3cccc(C#N)c3)nc(SCC(=O)OC)nc2s1
InChIInChI=1S/C21H21N5O3S2.C2H6/c1-3-15-10-16-18(25-21(26-20(16)31-15)30-12-17(27)29-2)23-7-8-24-19(28)14-6-4-5-13(9-14)11-22;1-2/h4-6,9-10H,3,7-8,12H2,1-2H3,(H,24,28)(H,23,25,26);1-2H3
InChIKeyWSMMMNTZBFOCOH-UHFFFAOYSA-N
XLogP4.26
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate (CID 143295685) is ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is CC.CCc1cc2c(NCCNC(=O)c3cccc(C#N)c3)nc(SCC(=O)OC)nc2s1.
What is the InChIKey of ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is WSMMMNTZBFOCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2.C2H6/c1-3-15-10-16-18(25-21(26-20(16)31-15)30-12-17(27)29-2)23-7-8-24-19(28)14-6-4-5-13(9-14)11-22;1-2/h4-6,9-10H,3,7-8,12H2,1-2H3,(H,24,28)(H,23,25,26);1-2H3.
What are the key properties of ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate?
ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 485.64 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[2-[(3-cyanobenzoyl)amino]ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 143295685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).