(3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

C32H43N3O2S2 — CID 142987514

IUPAC(3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(C4=CCCC=C(C)S4)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C32H43N3O2S2/c1-5-37-29-16-21-38-31(29)32(36)33-17-14-28(15-18-33)34-19-20-35(23(2)22-34)25(4)26-10-12-27(13-11-26)30-9-7-6-8-24(3)39-30/h8-13,16,21,23,25,28H,5-7,14-15,17-20,22H2,1-4H3/t23-,25+/m1/s1
InChIKeyQNGQQLABSDLYDO-NOZRDPDXSA-N
MW565.85 g/mol
LogP7.29
Rot. Bonds7

About (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

(3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 142987514) has the molecular formula C32H43N3O2S2 and a molecular weight of 565.85 g/mol. Its IUPAC name is (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID142987514
Molecular FormulaC32H43N3O2S2
Molecular Weight565.85 g/mol
Exact Mass565.28
IUPAC Name(3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(C4=CCCC=C(C)S4)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C32H43N3O2S2/c1-5-37-29-16-21-38-31(29)32(36)33-17-14-28(15-18-33)34-19-20-35(23(2)22-34)25(4)26-10-12-27(13-11-26)30-9-7-6-8-24(3)39-30/h8-13,16,21,23,25,28H,5-7,14-15,17-20,22H2,1-4H3/t23-,25+/m1/s1
InChIKeyQNGQQLABSDLYDO-NOZRDPDXSA-N
XLogP7.29
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.85
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 142987514) is (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone is CCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(C4=CCCC=C(C)S4)cc3)[C@H](C)C2)CC1.
What is the InChIKey of (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is QNGQQLABSDLYDO-NOZRDPDXSA-N. The full InChI is InChI=1S/C32H43N3O2S2/c1-5-37-29-16-21-38-31(29)32(36)33-17-14-28(15-18-33)34-19-20-35(23(2)22-34)25(4)26-10-12-27(13-11-26)30-9-7-6-8-24(3)39-30/h8-13,16,21,23,25,28H,5-7,14-15,17-20,22H2,1-4H3/t23-,25+/m1/s1.
What are the key properties of (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
(3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 565.85 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-(7-methyl-4,5-dihydrothiepin-2-yl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 142987514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).