3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide

C20H18N6O2S — CID 110130503

IUPAC3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2ncccc2c1C1CCN(C(=O)Cn2nnc3ccccc32)C1
InChIInChI=1S/C20H18N6O2S/c21-19(28)18-17(13-4-3-8-22-20(13)29-18)12-7-9-25(10-12)16(27)11-26-15-6-2-1-5-14(15)23-24-26/h1-6,8,12H,7,9-11H2,(H2,21,28)
InChIKeyUUKFVUGDEDAWEE-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.16
Rot. Bonds4

About 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide

3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 110130503) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID110130503
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2ncccc2c1C1CCN(C(=O)Cn2nnc3ccccc32)C1
InChIInChI=1S/C20H18N6O2S/c21-19(28)18-17(13-4-3-8-22-20(13)29-18)12-7-9-25(10-12)16(27)11-26-15-6-2-1-5-14(15)23-24-26/h1-6,8,12H,7,9-11H2,(H2,21,28)
InChIKeyUUKFVUGDEDAWEE-UHFFFAOYSA-N
XLogP2.16
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 110130504
3-[(3S)-1-(pyridine-2-carbonyl)piperidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 124999763
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469
3-(1-methylsulfonylpiperidin-3-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 132777127
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065
2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
3-[4-(aminomethyl)cyclohexyl]thieno[2,3-b]pyridine-2-carboxamide;hydrochloride
CID 71298584
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
CID 166245049
N-(2-methoxyethyl)-3-[1-(2-pyridin-2-ylacetyl)pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 127248284
2-(benzotriazol-1-yl)-1-[3-(1,3-thiazol-2-yloxy)azetidin-1-yl]ethanone
CID 90627642
2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 124992393

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 110130503) is 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2ncccc2c1C1CCN(C(=O)Cn2nnc3ccccc32)C1.
What is the InChIKey of 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is UUKFVUGDEDAWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c21-19(28)18-17(13-4-3-8-22-20(13)29-18)12-7-9-25(10-12)16(27)11-26-15-6-2-1-5-14(15)23-24-26/h1-6,8,12H,7,9-11H2,(H2,21,28).
What are the key properties of 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide?
3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 110130503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).