9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate

C31H33BrN2O7S2 — CID 23401999

IUPAC9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESO=C(C[C@]1(c2ccc(Br)s2)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS1(=O)=O)NOC1CCCCO1
InChIInChI=1S/C31H33BrN2O7S2/c32-27-13-12-26(42-27)31(19-28(35)33-41-29-11-5-6-17-39-29)14-15-34(16-18-43(31,37)38)30(36)40-20-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-10,12-13,25,29H,5-6,11,14-20H2,(H,33,35)/t29?,31-/m0/s1
InChIKeyWUUGOODOVNWELY-RDFOUATCSA-N
MW689.65 g/mol
LogP5.74
Rot. Bonds7

About 9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate

9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate (PubChem CID 23401999) has the molecular formula C31H33BrN2O7S2 and a molecular weight of 689.65 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate
PubChem CID23401999
Molecular FormulaC31H33BrN2O7S2
Molecular Weight689.65 g/mol
Exact Mass688.09
IUPAC Name9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESO=C(C[C@]1(c2ccc(Br)s2)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS1(=O)=O)NOC1CCCCO1
InChIInChI=1S/C31H33BrN2O7S2/c32-27-13-12-26(42-27)31(19-28(35)33-41-29-11-5-6-17-39-29)14-15-34(16-18-43(31,37)38)30(36)40-20-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-10,12-13,25,29H,5-6,11,14-20H2,(H,33,35)/t29?,31-/m0/s1
InChIKeyWUUGOODOVNWELY-RDFOUATCSA-N
XLogP5.74
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.65
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(5-bromothiophen-2-yl)-N-ethyl-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 22277122
2-[7-(5-bromothiophen-2-yl)-4-(2-methylbenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276521
2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(pyridine-3-carbonyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22277034
2-[4-benzylsulfonyl-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 10211247
2-[7-(5-bromothiophen-2-yl)-1,1-dioxo-4-(2-pyridin-3-ylacetyl)-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276855
2-[(7S)-7-(5-bromothiophen-2-yl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 23402080
2-[7-(5-bromothiophen-2-yl)-4-(4-chloro-2-methoxybenzoyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276974
2-[(7S)-4-benzoyl-7-[5-(4-methylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 23402027
2-[7-[5-(3-aminophenyl)thiophen-2-yl]-4-benzoyl-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276469
2-[4-benzoyl-7-[5-(4-chlorophenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 10167658
2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 23402026
2-[4-benzoyl-7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22277116

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate (CID 23401999) is 9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate is O=C(C[C@]1(c2ccc(Br)s2)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS1(=O)=O)NOC1CCCCO1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The InChIKey is WUUGOODOVNWELY-RDFOUATCSA-N. The full InChI is InChI=1S/C31H33BrN2O7S2/c32-27-13-12-26(42-27)31(19-28(35)33-41-29-11-5-6-17-39-29)14-15-34(16-18-43(31,37)38)30(36)40-20-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-10,12-13,25,29H,5-6,11,14-20H2,(H,33,35)/t29?,31-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate?
9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate has a molecular weight of 689.65 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 23401999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).