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

C18H18N2OS2 — CID 90632581

IUPAC1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C18H18N2OS2/c21-18(15-12-13-4-1-2-5-14(13)19-15)20-8-7-17(23-11-9-20)16-6-3-10-22-16/h1-6,10,12,17,19H,7-9,11H2
InChIKeyVNXLUKRGQJNXLH-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.55
Rot. Bonds2

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

1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 90632581) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID90632581
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Name1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C18H18N2OS2/c21-18(15-12-13-4-1-2-5-14(13)19-15)20-8-7-17(23-11-9-20)16-6-3-10-22-16/h1-6,10,12,17,19H,7-9,11H2
InChIKeyVNXLUKRGQJNXLH-UHFFFAOYSA-N
XLogP4.55
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
CID 90632059
(3-phenyl-1H-pyrazol-5-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632597
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632819
(2-ethylthiomorpholin-4-yl)-(1H-indol-2-yl)methanone
CID 115661623
5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one
CID 90632577
(5-phenyl-1,2-oxazol-3-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632787
1H-indol-2-yl-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 134120748
(3-aminopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
CID 62069186
2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632738
N-[1-(1H-indole-2-carbonyl)piperidin-4-yl]acetamide
CID 49349124
(4,4-dimethylpiperidin-1-yl)-(1H-indol-2-yl)methanone
CID 55155671
4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812

Frequently Asked Questions

What is the IUPAC name of 1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of 1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 90632581) is 1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for 1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for 1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is O=C(c1cc2ccccc2[nH]1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is VNXLUKRGQJNXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS2/c21-18(15-12-13-4-1-2-5-14(13)19-15)20-8-7-17(23-11-9-20)16-6-3-10-22-16/h1-6,10,12,17,19H,7-9,11H2.
What are the key properties of 1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 342.49 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90632581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).