ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H21NO4S — CID 71142551

IUPACethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3ccccc3cc2O)sc2c1CCCC2
InChIInChI=1S/C22H21NO4S/c1-2-27-22(26)19-15-9-5-6-10-18(15)28-21(19)23-20(25)16-11-13-7-3-4-8-14(13)12-17(16)24/h3-4,7-8,11-12,24H,2,5-6,9-10H2,1H3,(H,23,25)
InChIKeyOTVCVBQHQFFNAF-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.91
Rot. Bonds4

About ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 71142551) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID71142551
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nameethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3ccccc3cc2O)sc2c1CCCC2
InChIInChI=1S/C22H21NO4S/c1-2-27-22(26)19-15-9-5-6-10-18(15)28-21(19)23-20(25)16-11-13-7-3-4-8-14(13)12-17(16)24/h3-4,7-8,11-12,24H,2,5-6,9-10H2,1H3,(H,23,25)
InChIKeyOTVCVBQHQFFNAF-UHFFFAOYSA-N
XLogP4.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 71142551) is ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3ccccc3cc2O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is OTVCVBQHQFFNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-2-27-22(26)19-15-9-5-6-10-18(15)28-21(19)23-20(25)16-11-13-7-3-4-8-14(13)12-17(16)24/h3-4,7-8,11-12,24H,2,5-6,9-10H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 71142551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).