7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

C19H28BrN3O6S2 — CID 22277122

IUPAC7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCCNC(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(Br)s2)S(=O)(=O)CC1
InChIInChI=1S/C19H28BrN3O6S2/c1-2-21-18(25)23-9-8-19(31(26,27)12-10-23,14-6-7-15(20)30-14)13-16(24)22-29-17-5-3-4-11-28-17/h6-7,17H,2-5,8-13H2,1H3,(H,21,25)(H,22,24)
InChIKeyDIFRICDCGFHRPG-UHFFFAOYSA-N
MW538.49 g/mol
LogP2.52
Rot. Bonds6

About 7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide

7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (PubChem CID 22277122) has the molecular formula C19H28BrN3O6S2 and a molecular weight of 538.49 g/mol. Its IUPAC name is 7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
PubChem CID22277122
Molecular FormulaC19H28BrN3O6S2
Molecular Weight538.49 g/mol
Exact Mass537.06
IUPAC Name7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
SMILESCCNC(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(Br)s2)S(=O)(=O)CC1
InChIInChI=1S/C19H28BrN3O6S2/c1-2-21-18(25)23-9-8-19(31(26,27)12-10-23,14-6-7-15(20)30-14)13-16(24)22-29-17-5-3-4-11-28-17/h6-7,17H,2-5,8-13H2,1H3,(H,21,25)(H,22,24)
InChIKeyDIFRICDCGFHRPG-UHFFFAOYSA-N
XLogP2.52
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The IUPAC name of 7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide (CID 22277122) is 7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for 7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The canonical SMILES for 7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is CCNC(=O)N1CCC(CC(=O)NOC2CCCCO2)(c2ccc(Br)s2)S(=O)(=O)CC1.
What is the InChIKey of 7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
The InChIKey is DIFRICDCGFHRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O6S2/c1-2-21-18(25)23-9-8-19(31(26,27)12-10-23,14-6-7-15(20)30-14)13-16(24)22-29-17-5-3-4-11-28-17/h6-7,17H,2-5,8-13H2,1H3,(H,21,25)(H,22,24).
What are the key properties of 7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide?
7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide has a molecular weight of 538.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 22277122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).