N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide

C26H29N4O3S3+ — CID 3492766

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[NH+](C)C3)cc1
InChIInChI=1S/C26H28N4O3S3/c1-4-30(5-2)36(32,33)18-12-10-17(11-13-18)24(31)28-26-23(19-14-15-29(3)16-22(19)35-26)25-27-20-8-6-7-9-21(20)34-25/h6-13H,4-5,14-16H2,1-3H3,(H,28,31)/p+1
InChIKeyXTNPTCYECQYVTN-UHFFFAOYSA-O
MW541.74 g/mol
LogP3.88
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide (PubChem CID 3492766) has the molecular formula C26H29N4O3S3+ and a molecular weight of 541.74 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide
PubChem CID3492766
Molecular FormulaC26H29N4O3S3+
Molecular Weight541.74 g/mol
Exact Mass541.14
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[NH+](C)C3)cc1
InChIInChI=1S/C26H28N4O3S3/c1-4-30(5-2)36(32,33)18-12-10-17(11-13-18)24(31)28-26-23(19-14-15-29(3)16-22(19)35-26)25-27-20-8-6-7-9-21(20)34-25/h6-13H,4-5,14-16H2,1-3H3,(H,28,31)/p+1
InChIKeyXTNPTCYECQYVTN-UHFFFAOYSA-O
XLogP3.88
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide with MolForge

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 16806407
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;methanesulfonic acid
CID 18553422
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 2329873
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide
CID 5192616
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 4195989
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993852
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
CID 16806408
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 121028669
N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 4129352
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993812
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43981161

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide (CID 3492766) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[NH+](C)C3)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide?
The InChIKey is XTNPTCYECQYVTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N4O3S3/c1-4-30(5-2)36(32,33)18-12-10-17(11-13-18)24(31)28-26-23(19-14-15-29(3)16-22(19)35-26)25-27-20-8-6-7-9-21(20)34-25/h6-13H,4-5,14-16H2,1-3H3,(H,28,31)/p+1.
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide?
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide has a molecular weight of 541.74 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 3492766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).