5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid

C31H36FN3O6S2 — CID 174211255

IUPAC5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(F)c(-c3cc(NC(=O)OC(C)(C)C)c(C(=O)O)s3)cc2S1(=O)=O
InChIInChI=1S/C31H36FN3O6S2/c1-31(2,3)41-30(38)33-23-17-26(42-28(23)29(36)37)21-15-27-24(16-22(21)32)35(20-13-9-6-10-14-20)18-25(34(4)43(27,39)40)19-11-7-5-8-12-19/h6,9-10,13-17,19,25H,5,7-8,11-12,18H2,1-4H3,(H,33,38)(H,36,37)/t25-/m0/s1
InChIKeyAVOTYBIYIWLUMX-VWLOTQADSA-N
MW629.78 g/mol
LogP7.32
Rot. Bonds5

About 5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid

5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid (PubChem CID 174211255) has the molecular formula C31H36FN3O6S2 and a molecular weight of 629.78 g/mol. Its IUPAC name is 5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
PubChem CID174211255
Molecular FormulaC31H36FN3O6S2
Molecular Weight629.78 g/mol
Exact Mass629.20
IUPAC Name5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
SMILESCN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(F)c(-c3cc(NC(=O)OC(C)(C)C)c(C(=O)O)s3)cc2S1(=O)=O
InChIInChI=1S/C31H36FN3O6S2/c1-31(2,3)41-30(38)33-23-17-26(42-28(23)29(36)37)21-15-27-24(16-22(21)32)35(20-13-9-6-10-14-20)18-25(34(4)43(27,39)40)19-11-7-5-8-12-19/h6,9-10,13-17,19,25H,5,7-8,11-12,18H2,1-4H3,(H,33,38)(H,36,37)/t25-/m0/s1
InChIKeyAVOTYBIYIWLUMX-VWLOTQADSA-N
XLogP7.32
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid (CID 174211255) is 5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid is CN1[C@H](C2CCCCC2)CN(c2ccccc2)c2cc(F)c(-c3cc(NC(=O)OC(C)(C)C)c(C(=O)O)s3)cc2S1(=O)=O.
What is the InChIKey of 5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid?
The InChIKey is AVOTYBIYIWLUMX-VWLOTQADSA-N. The full InChI is InChI=1S/C31H36FN3O6S2/c1-31(2,3)41-30(38)33-23-17-26(42-28(23)29(36)37)21-15-27-24(16-22(21)32)35(20-13-9-6-10-14-20)18-25(34(4)43(27,39)40)19-11-7-5-8-12-19/h6,9-10,13-17,19,25H,5,7-8,11-12,18H2,1-4H3,(H,33,38)(H,36,37)/t25-/m0/s1.
What are the key properties of 5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid?
5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid has a molecular weight of 629.78 g/mol, XLogP of 7.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-cyclohexyl-7-fluoro-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 174211255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).