ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate

C17H20N2O3S — CID 7216443

IUPACethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2csc3ccc(C)cc3c2=O)CC1
InChIInChI=1S/C17H20N2O3S/c1-3-22-17(21)19-8-6-18(7-9-19)14-11-23-15-5-4-12(2)10-13(15)16(14)20/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyHAHYVLOISHHNQP-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.85
Rot. Bonds2

About ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate

ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate (PubChem CID 7216443) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate
PubChem CID7216443
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2csc3ccc(C)cc3c2=O)CC1
InChIInChI=1S/C17H20N2O3S/c1-3-22-17(21)19-8-6-18(7-9-19)14-11-23-15-5-4-12(2)10-13(15)16(14)20/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyHAHYVLOISHHNQP-UHFFFAOYSA-N
XLogP2.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methylthiochromen-4-one
CID 7552692
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ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
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4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
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ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate
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CID 169336537
ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate
CID 89203073
ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18571461
ethyl 4-(2-amino-5-methylbenzoyl)piperazine-1-carboxylate
CID 62075004
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
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ethyl 4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylate
CID 114011878
ethyl 2-[4-(4-methyl-2-prop-1-en-2-ylphenyl)piperazin-1-yl]-2-oxoacetate
CID 66793118

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate (CID 7216443) is ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2csc3ccc(C)cc3c2=O)CC1.
What is the InChIKey of ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate?
The InChIKey is HAHYVLOISHHNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-3-22-17(21)19-8-6-18(7-9-19)14-11-23-15-5-4-12(2)10-13(15)16(14)20/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate?
ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 7216443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).