ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

C17H24N2O3S2 — CID 3706715

IUPACethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESC=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CC(C)(CC)OC2
InChIInChI=1S/C17H24N2O3S2/c1-5-8-18-16(23)19-14-13(15(20)21-7-3)11-9-17(4,6-2)22-10-12(11)24-14/h5H,1,6-10H2,2-4H3,(H2,18,19,23)
InChIKeyZNWWFVSDWQOFOT-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.64
Rot. Bonds6

About ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (PubChem CID 3706715) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
PubChem CID3706715
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Nameethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
SMILESC=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CC(C)(CC)OC2
InChIInChI=1S/C17H24N2O3S2/c1-5-8-18-16(23)19-14-13(15(20)21-7-3)11-9-17(4,6-2)22-10-12(11)24-14/h5H,1,6-10H2,2-4H3,(H2,18,19,23)
InChIKeyZNWWFVSDWQOFOT-UHFFFAOYSA-N
XLogP3.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate (CID 3706715) is ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CC(C)(CC)OC2.
What is the InChIKey of ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
The InChIKey is ZNWWFVSDWQOFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-5-8-18-16(23)19-14-13(15(20)21-7-3)11-9-17(4,6-2)22-10-12(11)24-14/h5H,1,6-10H2,2-4H3,(H2,18,19,23).
What are the key properties of ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate?
ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate has a molecular weight of 368.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-5-methyl-2-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 3706715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).