2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

C20H23N4O2S2+ — CID 7163930

IUPAC2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccc4ncsc4c3)c2C(N)=O)C(C)(C)[NH2+]1
InChIInChI=1S/C20H22N4O2S2/c1-19(2)8-11-14(16(21)25)18(28-15(11)20(3,4)24-19)23-17(26)10-5-6-12-13(7-10)27-9-22-12/h5-7,9,24H,8H2,1-4H3,(H2,21,25)(H,23,26)/p+1
InChIKeyKJEBJPRPPXAEJW-UHFFFAOYSA-O
MW415.56 g/mol
LogP2.84
Rot. Bonds3

About 2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide

2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (PubChem CID 7163930) has the molecular formula C20H23N4O2S2+ and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
PubChem CID7163930
Molecular FormulaC20H23N4O2S2+
Molecular Weight415.56 g/mol
Exact Mass415.13
IUPAC Name2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
SMILESCC1(C)Cc2c(sc(NC(=O)c3ccc4ncsc4c3)c2C(N)=O)C(C)(C)[NH2+]1
InChIInChI=1S/C20H22N4O2S2/c1-19(2)8-11-14(16(21)25)18(28-15(11)20(3,4)24-19)23-17(26)10-5-6-12-13(7-10)27-9-22-12/h5-7,9,24H,8H2,1-4H3,(H2,21,25)(H,23,26)/p+1
InChIKeyKJEBJPRPPXAEJW-UHFFFAOYSA-O
XLogP2.84
TPSA101.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The IUPAC name of 2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide (CID 7163930) is 2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is CC1(C)Cc2c(sc(NC(=O)c3ccc4ncsc4c3)c2C(N)=O)C(C)(C)[NH2+]1.
What is the InChIKey of 2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
The InChIKey is KJEBJPRPPXAEJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O2S2/c1-19(2)8-11-14(16(21)25)18(28-15(11)20(3,4)24-19)23-17(26)10-5-6-12-13(7-10)27-9-22-12/h5-7,9,24H,8H2,1-4H3,(H2,21,25)(H,23,26)/p+1.
What are the key properties of 2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide?
2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazole-6-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-6-ium-3-carboxamide is sourced from PubChem (CID 7163930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).