2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

C31H36N2O7S2 — CID 23402026

IUPAC2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCCOc1ccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCN(C(=O)c4ccccc4)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C31H36N2O7S2/c1-2-38-25-13-11-23(12-14-25)26-15-16-27(41-26)31(22-28(34)32-40-29-10-6-7-20-39-29)17-18-33(19-21-42(31,36)37)30(35)24-8-4-3-5-9-24/h3-5,8-9,11-16,29H,2,6-7,10,17-22H2,1H3,(H,32,34)/t29?,31-/m0/s1
InChIKeyPAQKCMGELGVARE-RDFOUATCSA-N
MW612.77 g/mol
LogP4.93
Rot. Bonds9

About 2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide

2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 23402026) has the molecular formula C31H36N2O7S2 and a molecular weight of 612.77 g/mol. Its IUPAC name is 2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID23402026
Molecular FormulaC31H36N2O7S2
Molecular Weight612.77 g/mol
Exact Mass612.20
IUPAC Name2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
SMILESCCOc1ccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCN(C(=O)c4ccccc4)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C31H36N2O7S2/c1-2-38-25-13-11-23(12-14-25)26-15-16-27(41-26)31(22-28(34)32-40-29-10-6-7-20-39-29)17-18-33(19-21-42(31,36)37)30(35)24-8-4-3-5-9-24/h3-5,8-9,11-16,29H,2,6-7,10,17-22H2,1H3,(H,32,34)/t29?,31-/m0/s1
InChIKeyPAQKCMGELGVARE-RDFOUATCSA-N
XLogP4.93
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.77
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 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) is 2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is CCOc1ccc(-c2ccc([C@@]3(CC(=O)NOC4CCCCO4)CCN(C(=O)c4ccccc4)CCS3(=O)=O)s2)cc1.
What is the InChIKey of 2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is PAQKCMGELGVARE-RDFOUATCSA-N. The full InChI is InChI=1S/C31H36N2O7S2/c1-2-38-25-13-11-23(12-14-25)26-15-16-27(41-26)31(22-28(34)32-40-29-10-6-7-20-39-29)17-18-33(19-21-42(31,36)37)30(35)24-8-4-3-5-9-24/h3-5,8-9,11-16,29H,2,6-7,10,17-22H2,1H3,(H,32,34)/t29?,31-/m0/s1.
What are the key properties of 2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide?
2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 612.77 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-4-benzoyl-7-[5-(4-ethoxyphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 23402026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).