5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

C20H24N2O4S — CID 96996582

IUPAC5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
SMILESCCc1ccc([C@H]2COCCN2C(=O)CN2CCCc3sccc3C2=O)o1
InChIInChI=1S/C20H24N2O4S/c1-2-14-5-6-17(26-14)16-13-25-10-9-22(16)19(23)12-21-8-3-4-18-15(20(21)24)7-11-27-18/h5-7,11,16H,2-4,8-10,12-13H2,1H3/t16-/m1/s1
InChIKeyXQQPNQZSKKRCSB-MRXNPFEDSA-N
MW388.49 g/mol
LogP2.89
Rot. Bonds4

About 5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (PubChem CID 96996582) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

Molecular Properties

Compound Name5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
PubChem CID96996582
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
SMILESCCc1ccc([C@H]2COCCN2C(=O)CN2CCCc3sccc3C2=O)o1
InChIInChI=1S/C20H24N2O4S/c1-2-14-5-6-17(26-14)16-13-25-10-9-22(16)19(23)12-21-8-3-4-18-15(20(21)24)7-11-27-18/h5-7,11,16H,2-4,8-10,12-13H2,1H3/t16-/m1/s1
InChIKeyXQQPNQZSKKRCSB-MRXNPFEDSA-N
XLogP2.89
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The IUPAC name of 5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (CID 96996582) is 5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.
What is the SMILES notation for 5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The canonical SMILES for 5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is CCc1ccc([C@H]2COCCN2C(=O)CN2CCCc3sccc3C2=O)o1.
What is the InChIKey of 5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The InChIKey is XQQPNQZSKKRCSB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-2-14-5-6-17(26-14)16-13-25-10-9-22(16)19(23)12-21-8-3-4-18-15(20(21)24)7-11-27-18/h5-7,11,16H,2-4,8-10,12-13H2,1H3/t16-/m1/s1.
What are the key properties of 5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one has a molecular weight of 388.49 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R)-3-(5-ethylfuran-2-yl)morpholin-4-yl]-2-oxoethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is sourced from PubChem (CID 96996582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).