N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

C22H21N3O3S — CID 51661976

IUPACN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2sc3ncccc3c2-n2cccc2)cc1OC
InChIInChI=1S/C22H21N3O3S/c1-14(15-8-9-17(27-2)18(13-15)28-3)24-21(26)20-19(25-11-4-5-12-25)16-7-6-10-23-22(16)29-20/h4-14H,1-3H3,(H,24,26)/t14-/m1/s1
InChIKeyAQFGOGZHKZGFLV-CQSZACIVSA-N
MW407.50 g/mol
LogP4.60
Rot. Bonds6

About N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 51661976) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID51661976
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2sc3ncccc3c2-n2cccc2)cc1OC
InChIInChI=1S/C22H21N3O3S/c1-14(15-8-9-17(27-2)18(13-15)28-3)24-21(26)20-19(25-11-4-5-12-25)16-7-6-10-23-22(16)29-20/h4-14H,1-3H3,(H,24,26)/t14-/m1/s1
InChIKeyAQFGOGZHKZGFLV-CQSZACIVSA-N
XLogP4.60
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-yl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
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CID 22577899
N-(4-carbamoylphenyl)-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
CID 50838614
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N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (CID 51661976) is N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is COc1ccc([C@@H](C)NC(=O)c2sc3ncccc3c2-n2cccc2)cc1OC.
What is the InChIKey of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is AQFGOGZHKZGFLV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14(15-8-9-17(27-2)18(13-15)28-3)24-21(26)20-19(25-11-4-5-12-25)16-7-6-10-23-22(16)29-20/h4-14H,1-3H3,(H,24,26)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 51661976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).