4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide

C27H40N2O4S2 — CID 155150241

IUPAC4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide
SMILESCCCCC1(CCCC)CN(c2ccc(C(=O)N(C)C)cc2)c2cc(SC)c(O)cc2S(O)(O)C1
InChIInChI=1S/C27H40N2O4S2/c1-6-8-14-27(15-9-7-2)18-29(21-12-10-20(11-13-21)26(31)28(3)4)22-16-24(34-5)23(30)17-25(22)35(32,33)19-27/h10-13,16-17,30,32-33H,6-9,14-15,18-19H2,1-5H3
InChIKeyQOYPMUKLYRDEKN-UHFFFAOYSA-N
MW520.76 g/mol
LogP7.44
Rot. Bonds9

About 4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide

4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide (PubChem CID 155150241) has the molecular formula C27H40N2O4S2 and a molecular weight of 520.76 g/mol. Its IUPAC name is 4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide
PubChem CID155150241
Molecular FormulaC27H40N2O4S2
Molecular Weight520.76 g/mol
Exact Mass520.24
IUPAC Name4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide
SMILESCCCCC1(CCCC)CN(c2ccc(C(=O)N(C)C)cc2)c2cc(SC)c(O)cc2S(O)(O)C1
InChIInChI=1S/C27H40N2O4S2/c1-6-8-14-27(15-9-7-2)18-29(21-12-10-20(11-13-21)26(31)28(3)4)22-16-24(34-5)23(30)17-25(22)35(32,33)19-27/h10-13,16-17,30,32-33H,6-9,14-15,18-19H2,1-5H3
InChIKeyQOYPMUKLYRDEKN-UHFFFAOYSA-N
XLogP7.44
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide with MolForge

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Related Compounds

(E)-3-[[3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-[4-(propan-2-ylcarbamoyl)phenyl]-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 155150160
(Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 155150228
2-[(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)methylamino]butanedioic acid
CID 130362326
3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoic acid
CID 155025305
(E)-3-[[3,3-dibutyl-5-[4-(3,3-dimethylbutylamino)phenyl]-1,1-dihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 175543725
3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 146268746
3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 175098963
[3,3-dibutyl-5-(4-fluorophenyl)-1,1-dihydroxy-7-methoxy-2,4-dihydro-1λ4,5-benzothiazepin-8-yl] trifluoromethanesulfonate
CID 174201509
3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 155025289
3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154618708
(Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 146271846
ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate
CID 156649299

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide?
The IUPAC name of 4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide (CID 155150241) is 4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide.
What is the SMILES notation for 4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide?
The canonical SMILES for 4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide is CCCCC1(CCCC)CN(c2ccc(C(=O)N(C)C)cc2)c2cc(SC)c(O)cc2S(O)(O)C1.
What is the InChIKey of 4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide?
The InChIKey is QOYPMUKLYRDEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4S2/c1-6-8-14-27(15-9-7-2)18-29(21-12-10-20(11-13-21)26(31)28(3)4)22-16-24(34-5)23(30)17-25(22)35(32,33)19-27/h10-13,16-17,30,32-33H,6-9,14-15,18-19H2,1-5H3.
What are the key properties of 4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide?
4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide has a molecular weight of 520.76 g/mol, XLogP of 7.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dibutyl-1,1,8-trihydroxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepin-5-yl)-N,N-dimethylbenzamide is sourced from PubChem (CID 155150241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).