6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid

C21H27N3O5S — CID 142782384

IUPAC6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid
SMILESCOc1ccc2c(c1)Nc1ccc(N(C)C)cc1S(=O)(=O)N2CCCCCC(=O)O
InChIInChI=1S/C21H27N3O5S/c1-23(2)15-8-10-17-20(13-15)30(27,28)24(12-6-4-5-7-21(25)26)19-11-9-16(29-3)14-18(19)22-17/h8-11,13-14,22H,4-7,12H2,1-3H3,(H,25,26)
InChIKeyCNHSXJUXRXDSHJ-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.66
Rot. Bonds8

About 6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid

6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid (PubChem CID 142782384) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid
PubChem CID142782384
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid
SMILESCOc1ccc2c(c1)Nc1ccc(N(C)C)cc1S(=O)(=O)N2CCCCCC(=O)O
InChIInChI=1S/C21H27N3O5S/c1-23(2)15-8-10-17-20(13-15)30(27,28)24(12-6-4-5-7-21(25)26)19-11-9-16(29-3)14-18(19)22-17/h8-11,13-14,22H,4-7,12H2,1-3H3,(H,25,26)
InChIKeyCNHSXJUXRXDSHJ-UHFFFAOYSA-N
XLogP3.66
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid with MolForge

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Related Compounds

6-[(6-methyl-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-2-yl)oxy]hexanoic acid
CID 142782407
3-[(6-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]propanoic acid
CID 23275557
4-(4-methoxy-N-methylsulfonylanilino)butanoic acid
CID 50891341
3-[2-(dimethylamino)-5-methoxyphenyl]propanoic acid
CID 117319605
4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188
6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid
CID 67023990
4-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)-methylamino]butanoic acid
CID 119173023
4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid
CID 43238128
3-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)propanoic acid
CID 117120915
8-(3,5-dimethoxyphenyl)octanoic acid
CID 14427818
7-methoxy-2,2-dimethyl-3,4-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84630049
4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804

Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid?
The IUPAC name of 6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid (CID 142782384) is 6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid.
What is the SMILES notation for 6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid?
The canonical SMILES for 6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid is COc1ccc2c(c1)Nc1ccc(N(C)C)cc1S(=O)(=O)N2CCCCCC(=O)O.
What is the InChIKey of 6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid?
The InChIKey is CNHSXJUXRXDSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-23(2)15-8-10-17-20(13-15)30(27,28)24(12-6-4-5-7-21(25)26)19-11-9-16(29-3)14-18(19)22-17/h8-11,13-14,22H,4-7,12H2,1-3H3,(H,25,26).
What are the key properties of 6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid?
6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid has a molecular weight of 433.53 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)-9-methoxy-5,5-dioxo-11H-benzo[c][2,1,5]benzothiadiazepin-6-yl]hexanoic acid is sourced from PubChem (CID 142782384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).