3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one

C25H32ClNO4S2 — CID 18442425

IUPAC3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one
SMILESCCCCC1(CCCC)CS(=O)(=O)c2cc(OC)c(SC)cc2N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H32ClNO4S2/c1-5-7-13-25(14-8-6-2)17-33(29,30)23-16-21(31-3)22(32-4)15-20(23)27(24(25)28)19-11-9-18(26)10-12-19/h9-12,15-16H,5-8,13-14,17H2,1-4H3
InChIKeyVOHHHDMPSIOAKJ-UHFFFAOYSA-N
MW510.12 g/mol
LogP6.89
Rot. Bonds9

About 3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one

3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one (PubChem CID 18442425) has the molecular formula C25H32ClNO4S2 and a molecular weight of 510.12 g/mol. Its IUPAC name is 3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one
PubChem CID18442425
Molecular FormulaC25H32ClNO4S2
Molecular Weight510.12 g/mol
Exact Mass509.15
IUPAC Name3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one
SMILESCCCCC1(CCCC)CS(=O)(=O)c2cc(OC)c(SC)cc2N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C25H32ClNO4S2/c1-5-7-13-25(14-8-6-2)17-33(29,30)23-16-21(31-3)22(32-4)15-20(23)27(24(25)28)19-11-9-18(26)10-12-19/h9-12,15-16H,5-8,13-14,17H2,1-4H3
InChIKeyVOHHHDMPSIOAKJ-UHFFFAOYSA-N
XLogP6.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.12
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one?
The IUPAC name of 3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one (CID 18442425) is 3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one.
What is the SMILES notation for 3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one?
The canonical SMILES for 3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one is CCCCC1(CCCC)CS(=O)(=O)c2cc(OC)c(SC)cc2N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one?
The InChIKey is VOHHHDMPSIOAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO4S2/c1-5-7-13-25(14-8-6-2)17-33(29,30)23-16-21(31-3)22(32-4)15-20(23)27(24(25)28)19-11-9-18(26)10-12-19/h9-12,15-16H,5-8,13-14,17H2,1-4H3.
What are the key properties of 3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one?
3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one has a molecular weight of 510.12 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-5-(4-chlorophenyl)-8-methoxy-7-methylsulfanyl-1,1-dioxo-2H-1lambda6,5-benzothiazepin-4-one is sourced from PubChem (CID 18442425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).