ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate

C29H25N3O6S3 — CID 121046273

IUPACethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C29H25N3O6S3/c1-4-38-29(34)25-17(2)24(27-30-22-7-5-6-8-23(22)39-27)28(40-25)31-26(33)18-9-11-19(12-10-18)32-41(35,36)21-15-13-20(37-3)14-16-21/h5-16,32H,4H2,1-3H3,(H,31,33)
InChIKeyFVVRDLCMQRJOJY-UHFFFAOYSA-N
MW607.74 g/mol
LogP6.57
Rot. Bonds9

About ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate

ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 121046273) has the molecular formula C29H25N3O6S3 and a molecular weight of 607.74 g/mol. Its IUPAC name is ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID121046273
Molecular FormulaC29H25N3O6S3
Molecular Weight607.74 g/mol
Exact Mass607.09
IUPAC Nameethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C29H25N3O6S3/c1-4-38-29(34)25-17(2)24(27-30-22-7-5-6-8-23(22)39-27)28(40-25)31-26(33)18-9-11-19(12-10-18)32-41(35,36)21-15-13-20(37-3)14-16-21/h5-16,32H,4H2,1-3H3,(H,31,33)
InChIKeyFVVRDLCMQRJOJY-UHFFFAOYSA-N
XLogP6.57
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate
CID 121046264
ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 16874609
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 121046252
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride
CID 121045278
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874661
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043198
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043232
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043960
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121044009
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043995
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043204
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121043994

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate (CID 121046273) is ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)c(-c2nc3ccccc3s2)c1C.
What is the InChIKey of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is FVVRDLCMQRJOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6S3/c1-4-38-29(34)25-17(2)24(27-30-22-7-5-6-8-23(22)39-27)28(40-25)31-26(33)18-9-11-19(12-10-18)32-41(35,36)21-15-13-20(37-3)14-16-21/h5-16,32H,4H2,1-3H3,(H,31,33).
What are the key properties of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 607.74 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 121046273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).