2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide

C22H20Cl2N2O4S — CID 122234403

IUPAC2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)N[C@@H]2CSc3ccccc3NC2=O)c(Cl)c1Cl
InChIInChI=1S/C22H20Cl2N2O4S/c1-3-12(2)21(28)13-8-9-16(20(24)19(13)23)30-10-18(27)25-15-11-31-17-7-5-4-6-14(17)26-22(15)29/h4-9,15H,2-3,10-11H2,1H3,(H,25,27)(H,26,29)/t15-/m1/s1
InChIKeyNNMMTUBCPRTTIN-OAHLLOKOSA-N
MW479.39 g/mol
LogP4.75
Rot. Bonds7

About 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide

2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide (PubChem CID 122234403) has the molecular formula C22H20Cl2N2O4S and a molecular weight of 479.39 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
PubChem CID122234403
Molecular FormulaC22H20Cl2N2O4S
Molecular Weight479.39 g/mol
Exact Mass478.05
IUPAC Name2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)N[C@@H]2CSc3ccccc3NC2=O)c(Cl)c1Cl
InChIInChI=1S/C22H20Cl2N2O4S/c1-3-12(2)21(28)13-8-9-16(20(24)19(13)23)30-10-18(27)25-15-11-31-17-7-5-4-6-14(17)26-22(15)29/h4-9,15H,2-3,10-11H2,1H3,(H,25,27)(H,26,29)/t15-/m1/s1
InChIKeyNNMMTUBCPRTTIN-OAHLLOKOSA-N
XLogP4.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide?
The IUPAC name of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide (CID 122234403) is 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide.
What is the SMILES notation for 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide?
The canonical SMILES for 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide is C=C(CC)C(=O)c1ccc(OCC(=O)N[C@@H]2CSc3ccccc3NC2=O)c(Cl)c1Cl.
What is the InChIKey of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide?
The InChIKey is NNMMTUBCPRTTIN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4S/c1-3-12(2)21(28)13-8-9-16(20(24)19(13)23)30-10-18(27)25-15-11-31-17-7-5-4-6-14(17)26-22(15)29/h4-9,15H,2-3,10-11H2,1H3,(H,25,27)(H,26,29)/t15-/m1/s1.
What are the key properties of 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide?
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide has a molecular weight of 479.39 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide is sourced from PubChem (CID 122234403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).