3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid

C27H30FN3O2S2 — CID 170192700

IUPAC3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(Nc3cccc(C(=O)O)c3F)cc2SN1C
InChIInChI=1S/C27H30FN3O2S2/c1-4-5-10-19-17-31(18-11-7-6-8-12-18)23-16-24(34-3)22(15-25(23)35-30(19)2)29-21-14-9-13-20(26(21)28)27(32)33/h6-9,11-16,19,29H,4-5,10,17H2,1-3H3,(H,32,33)
InChIKeyGPVDVAFIWXJLNR-UHFFFAOYSA-N
MW511.69 g/mol
LogP7.64
Rot. Bonds8

About 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid

3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid (PubChem CID 170192700) has the molecular formula C27H30FN3O2S2 and a molecular weight of 511.69 g/mol. Its IUPAC name is 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid
PubChem CID170192700
Molecular FormulaC27H30FN3O2S2
Molecular Weight511.69 g/mol
Exact Mass511.18
IUPAC Name3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid
SMILESCCCCC1CN(c2ccccc2)c2cc(SC)c(Nc3cccc(C(=O)O)c3F)cc2SN1C
InChIInChI=1S/C27H30FN3O2S2/c1-4-5-10-19-17-31(18-11-7-6-8-12-18)23-16-24(34-3)22(15-25(23)35-30(19)2)29-21-14-9-13-20(26(21)28)27(32)33/h6-9,11-16,19,29H,4-5,10,17H2,1-3H3,(H,32,33)
InChIKeyGPVDVAFIWXJLNR-UHFFFAOYSA-N
XLogP7.64
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid?
The IUPAC name of 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid (CID 170192700) is 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid is CCCCC1CN(c2ccccc2)c2cc(SC)c(Nc3cccc(C(=O)O)c3F)cc2SN1C.
What is the InChIKey of 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid?
The InChIKey is GPVDVAFIWXJLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2S2/c1-4-5-10-19-17-31(18-11-7-6-8-12-18)23-16-24(34-3)22(15-25(23)35-30(19)2)29-21-14-9-13-20(26(21)28)27(32)33/h6-9,11-16,19,29H,4-5,10,17H2,1-3H3,(H,32,33).
What are the key properties of 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid?
3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid has a molecular weight of 511.69 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-2-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 170192700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).