(2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C18H21NO3S2 — CID 90632669

IUPAC(2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESCOc1ccc(C(=O)N2CCSC(c3cccs3)CC2)c(OC)c1
InChIInChI=1S/C18H21NO3S2/c1-21-13-5-6-14(15(12-13)22-2)18(20)19-8-7-17(24-11-9-19)16-4-3-10-23-16/h3-6,10,12,17H,7-9,11H2,1-2H3
InChIKeyQGAZBSJMTCWPRN-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.09
Rot. Bonds4

About (2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

(2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 90632669) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID90632669
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name(2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESCOc1ccc(C(=O)N2CCSC(c3cccs3)CC2)c(OC)c1
InChIInChI=1S/C18H21NO3S2/c1-21-13-5-6-14(15(12-13)22-2)18(20)19-8-7-17(24-11-9-19)16-4-3-10-23-16/h3-6,10,12,17H,7-9,11H2,1-2H3
InChIKeyQGAZBSJMTCWPRN-UHFFFAOYSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632819
(2,4-dimethoxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9496437
4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633037
(4-methyl-1,3-thiazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632899
(2,4-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544370
[4-(benzenesulfonyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 90589371
(5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632699
(2,4-dimethoxyphenyl)-[4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]piperidin-1-yl]methanone
CID 22083140
(2,4-dimethoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228487
N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633001

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 90632669) is (2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is COc1ccc(C(=O)N2CCSC(c3cccs3)CC2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is QGAZBSJMTCWPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-21-13-5-6-14(15(12-13)22-2)18(20)19-8-7-17(24-11-9-19)16-4-3-10-23-16/h3-6,10,12,17H,7-9,11H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
(2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 363.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90632669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).