ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate

C48H50N2O7S2 — CID 160816797

IUPACethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)c(NC(C)=O)c1.CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3=O)c(NC(C)=O)c1
InChIInChI=1S/C24H25NO4S.C24H25NO3S/c1-5-29-23(27)19-10-9-18(21(15-19)25-16(2)26)8-6-17-7-11-22-20(14-17)24(3,4)12-13-30(22)28;1-5-28-23(27)19-10-9-18(21(15-19)25-16(2)26)8-6-17-7-11-22-20(14-17)24(3,4)12-13-29-22/h7,9-11,14-15H,5,12-13H2,1-4H3,(H,25,26);7,9-11,14-15H,5,12-13H2,1-4H3,(H,25,26)
InChIKeySEZWANIGGYHKDU-UHFFFAOYSA-N
MW831.07 g/mol
LogP9.01
Rot. Bonds6

About ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate

ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate (PubChem CID 160816797) has the molecular formula C48H50N2O7S2 and a molecular weight of 831.07 g/mol. Its IUPAC name is ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
PubChem CID160816797
Molecular FormulaC48H50N2O7S2
Molecular Weight831.07 g/mol
Exact Mass830.31
IUPAC Nameethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)c(NC(C)=O)c1.CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3=O)c(NC(C)=O)c1
InChIInChI=1S/C24H25NO4S.C24H25NO3S/c1-5-29-23(27)19-10-9-18(21(15-19)25-16(2)26)8-6-17-7-11-22-20(14-17)24(3,4)12-13-30(22)28;1-5-28-23(27)19-10-9-18(21(15-19)25-16(2)26)8-6-17-7-11-22-20(14-17)24(3,4)12-13-29-22/h7,9-11,14-15H,5,12-13H2,1-4H3,(H,25,26);7,9-11,14-15H,5,12-13H2,1-4H3,(H,25,26)
InChIKeySEZWANIGGYHKDU-UHFFFAOYSA-N
XLogP9.01
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.07
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate with MolForge

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Related Compounds

ethyl 3-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 145364694
ethyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-3-fluorobenzoate
CID 130417687
2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylic acid;ethyl 2-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate
CID 160629861
6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 158849611
ethyl 5-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
CID 130417691
benzoic acid;ethyl 6-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyridine-3-carboxylate
CID 66870691
ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]furan-2-carboxylate
CID 15229191
2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid;ethyl 2-chloro-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 158812094
ethane;ethyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrazine-2-carboxylate
CID 145364677
ethyl 4-[2-(4,4-dibutyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 15296880
methyl 2-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 130417672
methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]-2-(hydroxymethyl)benzoate
CID 137404740

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate?
The IUPAC name of ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate (CID 160816797) is ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate.
What is the SMILES notation for ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate?
The canonical SMILES for ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)c(NC(C)=O)c1.CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3=O)c(NC(C)=O)c1.
What is the InChIKey of ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate?
The InChIKey is SEZWANIGGYHKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S.C24H25NO3S/c1-5-29-23(27)19-10-9-18(21(15-19)25-16(2)26)8-6-17-7-11-22-20(14-17)24(3,4)12-13-30(22)28;1-5-28-23(27)19-10-9-18(21(15-19)25-16(2)26)8-6-17-7-11-22-20(14-17)24(3,4)12-13-29-22/h7,9-11,14-15H,5,12-13H2,1-4H3,(H,25,26);7,9-11,14-15H,5,12-13H2,1-4H3,(H,25,26).
What are the key properties of ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate?
ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate has a molecular weight of 831.07 g/mol, XLogP of 9.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate;ethyl 3-acetamido-4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate is sourced from PubChem (CID 160816797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).