2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate

C18H20O4S — CID 86897194

IUPAC2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOc1ccc2c(c1)CC(C(=O)OCCc1cccs1)CO2
InChIInChI=1S/C18H20O4S/c1-2-20-15-5-6-17-13(11-15)10-14(12-22-17)18(19)21-8-7-16-4-3-9-23-16/h3-6,9,11,14H,2,7-8,10,12H2,1H3
InChIKeyRFLZPNFCJOQGJT-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.48
Rot. Bonds6

About 2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate

2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 86897194) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID86897194
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCOc1ccc2c(c1)CC(C(=O)OCCc1cccs1)CO2
InChIInChI=1S/C18H20O4S/c1-2-20-15-5-6-17-13(11-15)10-14(12-22-17)18(19)21-8-7-16-4-3-9-23-16/h3-6,9,11,14H,2,7-8,10,12H2,1H3
InChIKeyRFLZPNFCJOQGJT-UHFFFAOYSA-N
XLogP3.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylphenyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86896181
(2-methoxycyclohexyl) 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86896284
6-methoxy-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578255
2-[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]acetic acid
CID 119172257
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645373
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
6-ethoxy-N-[2-(4-methylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86962053
6-ethoxy-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86896247
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8650541
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
4-(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)morpholine-2-carboxylic acid
CID 119239598
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647053

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of 2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate (CID 86897194) is 2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for 2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate is CCOc1ccc2c(c1)CC(C(=O)OCCc1cccs1)CO2.
What is the InChIKey of 2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is RFLZPNFCJOQGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4S/c1-2-20-15-5-6-17-13(11-15)10-14(12-22-17)18(19)21-8-7-16-4-3-9-23-16/h3-6,9,11,14H,2,7-8,10,12H2,1H3.
What are the key properties of 2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate?
2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 6-ethoxy-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 86897194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).