N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide

C36H35FN6O2S4 — CID 145202290

IUPACN-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)Cc1ccc3sc(-c4c(NC(C)=O)sc5c4C(F)CNC5)nc3c1)C2C
InChIInChI=1S/C36H35FN6O2S4/c1-17(43-12-11-22-29(33(39-19(3)44)49-32(22)18(43)2)34-41-24-7-5-6-8-26(24)46-34)13-21-9-10-27-25(14-21)42-36(47-27)31-30-23(37)15-38-16-28(30)48-35(31)40-20(4)45/h5-10,14,17-18,23,38H,11-13,15-16H2,1-4H3,(H,39,44)(H,40,45)
InChIKeyYGHJRTDFCAIBBW-UHFFFAOYSA-N
MW730.98 g/mol
LogP8.94
Rot. Bonds7

About N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide

N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide (PubChem CID 145202290) has the molecular formula C36H35FN6O2S4 and a molecular weight of 730.98 g/mol. Its IUPAC name is N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
PubChem CID145202290
Molecular FormulaC36H35FN6O2S4
Molecular Weight730.98 g/mol
Exact Mass730.17
IUPAC NameN-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)Cc1ccc3sc(-c4c(NC(C)=O)sc5c4C(F)CNC5)nc3c1)C2C
InChIInChI=1S/C36H35FN6O2S4/c1-17(43-12-11-22-29(33(39-19(3)44)49-32(22)18(43)2)34-41-24-7-5-6-8-26(24)46-34)13-21-9-10-27-25(14-21)42-36(47-27)31-30-23(37)15-38-16-28(30)48-35(31)40-20(4)45/h5-10,14,17-18,23,38H,11-13,15-16H2,1-4H3,(H,39,44)(H,40,45)
InChIKeyYGHJRTDFCAIBBW-UHFFFAOYSA-N
XLogP8.94
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.98
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The IUPAC name of N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide (CID 145202290) is N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide.
What is the SMILES notation for N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The canonical SMILES for N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide is CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)Cc1ccc3sc(-c4c(NC(C)=O)sc5c4C(F)CNC5)nc3c1)C2C.
What is the InChIKey of N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The InChIKey is YGHJRTDFCAIBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN6O2S4/c1-17(43-12-11-22-29(33(39-19(3)44)49-32(22)18(43)2)34-41-24-7-5-6-8-26(24)46-34)13-21-9-10-27-25(14-21)42-36(47-27)31-30-23(37)15-38-16-28(30)48-35(31)40-20(4)45/h5-10,14,17-18,23,38H,11-13,15-16H2,1-4H3,(H,39,44)(H,40,45).
What are the key properties of N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide has a molecular weight of 730.98 g/mol, XLogP of 8.94, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[2-(2-acetamido-4-fluoro-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazol-5-yl]propan-2-yl]-3-(1,3-benzothiazol-2-yl)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide is sourced from PubChem (CID 145202290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).