ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C22H27NO4S — CID 15991070

IUPACethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)cc1
InChIInChI=1S/C22H27NO4S/c1-3-14-27-16-12-10-15(11-13-16)20(24)23-21-19(22(25)26-4-2)17-8-6-5-7-9-18(17)28-21/h10-13H,3-9,14H2,1-2H3,(H,23,24)
InChIKeyVJSHSTUQENIHLD-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.23
Rot. Bonds7

About ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 15991070) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID15991070
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nameethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)cc1
InChIInChI=1S/C22H27NO4S/c1-3-14-27-16-12-10-15(11-13-16)20(24)23-21-19(22(25)26-4-2)17-8-6-5-7-9-18(17)28-21/h10-13H,3-9,14H2,1-2H3,(H,23,24)
InChIKeyVJSHSTUQENIHLD-UHFFFAOYSA-N
XLogP5.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 15991070) is ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)cc1.
What is the InChIKey of ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is VJSHSTUQENIHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-3-14-27-16-12-10-15(11-13-16)20(24)23-21-19(22(25)26-4-2)17-8-6-5-7-9-18(17)28-21/h10-13H,3-9,14H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-propoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 15991070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).