N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide

C12H18N2O3S2 — CID 100664562

IUPACN-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(=O)N1CCCc2sccc2C1
InChIInChI=1S/C12H18N2O3S2/c1-2-19(16,17)13-8-12(15)14-6-3-4-11-10(9-14)5-7-18-11/h5,7,13H,2-4,6,8-9H2,1H3
InChIKeyPRFMFIMZQFHUFI-UHFFFAOYSA-N
MW302.42 g/mol
LogP0.96
Rot. Bonds4

About N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide

N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide (PubChem CID 100664562) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide
PubChem CID100664562
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC NameN-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(=O)N1CCCc2sccc2C1
InChIInChI=1S/C12H18N2O3S2/c1-2-19(16,17)13-8-12(15)14-6-3-4-11-10(9-14)5-7-18-11/h5,7,13H,2-4,6,8-9H2,1H3
InChIKeyPRFMFIMZQFHUFI-UHFFFAOYSA-N
XLogP0.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2,5-dimethylbenzenesulfonamide
CID 86915821
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-methoxyethoxyamino)ethanone
CID 82722147
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(pentan-2-ylamino)ethanone
CID 43388505
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]pentanoic acid
CID 43631475
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-pyrrolidin-1-ylethylamino)ethanone
CID 60711035
2-(cyclohexylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43388465
ethyl 2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoate
CID 61498759
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2-methylcyclopentyl)amino]ethanone
CID 55171470
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(4-ethylcyclohexyl)amino]ethanone
CID 61469938
3-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]propanoic acid
CID 43466234
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(3-ethylanilino)ethanone
CID 43388508

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide?
The IUPAC name of N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide (CID 100664562) is N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide is CCS(=O)(=O)NCC(=O)N1CCCc2sccc2C1.
What is the InChIKey of N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide?
The InChIKey is PRFMFIMZQFHUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-2-19(16,17)13-8-12(15)14-6-3-4-11-10(9-14)5-7-18-11/h5,7,13H,2-4,6,8-9H2,1H3.
What are the key properties of N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide?
N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide has a molecular weight of 302.42 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)ethyl]ethanesulfonamide is sourced from PubChem (CID 100664562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).