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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-cyano-N-(2-ethoxyethyl)benzamide
CID 43591437
3-cyano-N-[2-(2-methyl-1,3-thiazol-5-yl)ethyl]benzamide
CID 110717665
3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308613
3-cyano-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122295423
methyl 2-[6-ethyl-4-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763730
methyl 2-[6-ethyl-4-[4-(3-methoxypropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763727
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
methyl 2-[6-ethyl-4-[4-(4-methylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763774
3-cyano-N-(3-oxopropyl)benzamide
CID 166591775
methyl 2-[4-[4-(4-carbamoylbenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763760
methyl 6-[4-[6-ethyl-2-(2-methoxy-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-6-oxohexanoate
CID 59763802

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).