2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid

C24H31NO5S2 — CID 18442453

IUPAC2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
SMILESCCCC1(CCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C24H31NO5S2/c1-4-11-24(12-5-2)16-25(18-9-7-6-8-10-18)19-13-21(31-3)20(30-15-23(26)27)14-22(19)32(28,29)17-24/h6-10,13-14H,4-5,11-12,15-17H2,1-3H3,(H,26,27)
InChIKeyJDUMIAWHYJHEMC-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.38
Rot. Bonds9

About 2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid

2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid (PubChem CID 18442453) has the molecular formula C24H31NO5S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
PubChem CID18442453
Molecular FormulaC24H31NO5S2
Molecular Weight477.65 g/mol
Exact Mass477.16
IUPAC Name2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
SMILESCCCC1(CCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C24H31NO5S2/c1-4-11-24(12-5-2)16-25(18-9-7-6-8-10-18)19-13-21(31-3)20(30-15-23(26)27)14-22(19)32(28,29)17-24/h6-10,13-14H,4-5,11-12,15-17H2,1-3H3,(H,26,27)
InChIKeyJDUMIAWHYJHEMC-UHFFFAOYSA-N
XLogP5.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid?
The IUPAC name of 2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid (CID 18442453) is 2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid?
The canonical SMILES for 2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid is CCCC1(CCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of 2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid?
The InChIKey is JDUMIAWHYJHEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S2/c1-4-11-24(12-5-2)16-25(18-9-7-6-8-10-18)19-13-21(31-3)20(30-15-23(26)27)14-22(19)32(28,29)17-24/h6-10,13-14H,4-5,11-12,15-17H2,1-3H3,(H,26,27).
What are the key properties of 2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid?
2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid has a molecular weight of 477.65 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid is sourced from PubChem (CID 18442453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).