2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid

C27H34N4O5S2 — CID 134600213

IUPAC2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid
SMILESCC(C)N(C)CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)O)ccc3s1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H34N4O5S2/c1-15(2)30(6)11-10-21(32)29-24-22(23-28-18-13-16(25(33)34)7-8-19(18)37-23)17-9-12-31(14-20(17)38-24)26(35)36-27(3,4)5/h7-8,13,15H,9-12,14H2,1-6H3,(H,29,32)(H,33,34)
InChIKeyGDPWSBVETXXBMB-UHFFFAOYSA-N
MW558.73 g/mol
LogP5.68
Rot. Bonds7

About 2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid

2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid (PubChem CID 134600213) has the molecular formula C27H34N4O5S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid
PubChem CID134600213
Molecular FormulaC27H34N4O5S2
Molecular Weight558.73 g/mol
Exact Mass558.20
IUPAC Name2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid
SMILESCC(C)N(C)CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)O)ccc3s1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C27H34N4O5S2/c1-15(2)30(6)11-10-21(32)29-24-22(23-28-18-13-16(25(33)34)7-8-19(18)37-23)17-9-12-31(14-20(17)38-24)26(35)36-27(3,4)5/h7-8,13,15H,9-12,14H2,1-6H3,(H,29,32)(H,33,34)
InChIKeyGDPWSBVETXXBMB-UHFFFAOYSA-N
XLogP5.68
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid?
The IUPAC name of 2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid (CID 134600213) is 2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid is CC(C)N(C)CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)O)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid?
The InChIKey is GDPWSBVETXXBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S2/c1-15(2)30(6)11-10-21(32)29-24-22(23-28-18-13-16(25(33)34)7-8-19(18)37-23)17-9-12-31(14-20(17)38-24)26(35)36-27(3,4)5/h7-8,13,15H,9-12,14H2,1-6H3,(H,29,32)(H,33,34).
What are the key properties of 2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid?
2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid has a molecular weight of 558.73 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[methyl(propan-2-yl)amino]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 134600213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).