Methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate

C19H18N2O2S — CID 130417701

IUPACmethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
SMILESCC1(CCSC2=C1C=C(C=C2)C#CC3=CN=C(N=C3)C(=O)OC)C
InChIInChI=1S/C19H18N2O2S/c1-19(2)8-9-24-16-7-6-13(10-15(16)19)4-5-14-11-20-17(21-12-14)18(22)23-3/h6-7,10-12H,8-9H2,1-3H3
InChIKeySSIHHWDUIDAHBR-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.20
Rot. Bonds4

About Methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate

Methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate (PubChem CID 130417701) has the molecular formula C19H18N2O2S and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound NameMethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
PubChem CID130417701
Molecular FormulaC19H18N2O2S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Namemethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
SMILESCC1(CCSC2=C1C=C(C=C2)C#CC3=CN=C(N=C3)C(=O)OC)C
InChIInChI=1S/C19H18N2O2S/c1-19(2)8-9-24-16-7-6-13(10-15(16)19)4-5-14-11-20-17(21-12-14)18(22)23-3/h6-7,10-12H,8-9H2,1-3H3
InChIKeySSIHHWDUIDAHBR-UHFFFAOYSA-N
XLogP4.20
TPSA77.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity528

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate?
The IUPAC name of Methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate (CID 130417701) is methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate.
What is the SMILES notation for Methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate?
The canonical SMILES for Methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate is CC1(CCSC2=C1C=C(C=C2)C#CC3=CN=C(N=C3)C(=O)OC)C.
What is the InChIKey of Methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate?
The InChIKey is SSIHHWDUIDAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-19(2)8-9-24-16-7-6-13(10-15(16)19)4-5-14-11-20-17(21-12-14)18(22)23-3/h6-7,10-12H,8-9H2,1-3H3.
What are the key properties of Methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate?
Methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 130417701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).