ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate

C20H20N2O3S2 — CID 137404743

IUPACethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1ncc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)cn1
InChIInChI=1S/C20H20N2O3S2/c1-4-24-19(23)18-21-12-15(13-22-18)6-5-14-7-8-17-16(11-14)20(26-2,27-3)9-10-25-17/h7-8,11-13H,4,9-10H2,1-3H3
InChIKeyDQMXZJFUPCTTMO-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.71
Rot. Bonds4

About ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate

ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate (PubChem CID 137404743) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate
PubChem CID137404743
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Nameethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1ncc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)cn1
InChIInChI=1S/C20H20N2O3S2/c1-4-24-19(23)18-21-12-15(13-22-18)6-5-14-7-8-17-16(11-14)20(26-2,27-3)9-10-25-17/h7-8,11-13H,4,9-10H2,1-3H3
InChIKeyDQMXZJFUPCTTMO-UHFFFAOYSA-N
XLogP3.71
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 57172062
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2-hydroxybenzoate
CID 137404721
ethyl 2-acetamido-4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 137404701
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-2,3-difluorobenzoate
CID 137404744
ethyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-fluorobenzoate
CID 137404696
ethyl 2-[5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]thiophen-2-yl]acetate
CID 57074270
4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoic acid
CID 56976791
5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrazine-2-carboxylic acid
CID 137404699
ethyl 3-[2-[4,4,7-tris(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]benzoate
CID 57101703
methyl 4-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]-3-(hydroxymethyl)benzoate
CID 137404719
ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
CID 130417691
2-[5-[2-(4,4-diethyl-2,3-dihydrochromen-6-yl)ethynyl]pyrimidin-2-yl]acetate
CID 18321984

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate (CID 137404743) is ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate is CCOC(=O)c1ncc(C#Cc2ccc3c(c2)C(SC)(SC)CCO3)cn1.
What is the InChIKey of ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate?
The InChIKey is DQMXZJFUPCTTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-4-24-19(23)18-21-12-15(13-22-18)6-5-14-7-8-17-16(11-14)20(26-2,27-3)9-10-25-17/h7-8,11-13H,4,9-10H2,1-3H3.
What are the key properties of ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate?
ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-6-yl]ethynyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 137404743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).