2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid

C28H34N4O4S — CID 137321153

IUPAC2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
SMILESCN(C)C/C=C/C(=O)Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1
InChIInChI=1S/C28H34N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6-12,18-19,26H,3-5,13-17H2,1-2H3,(H,30,33)(H,34,35)/b10-7+
InChIKeyKIIDGZQVWULCMZ-JXMROGBWSA-N
MW522.67 g/mol
LogP4.64
Rot. Bonds11

About 2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid

2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 137321153) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID137321153
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid
SMILESCN(C)C/C=C/C(=O)Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1
InChIInChI=1S/C28H34N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6-12,18-19,26H,3-5,13-17H2,1-2H3,(H,30,33)(H,34,35)/b10-7+
InChIKeyKIIDGZQVWULCMZ-JXMROGBWSA-N
XLogP4.64
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
2-piperidin-1-ylethyl N-(3-propan-2-yloxyphenyl)carbamate
CID 23275932
1-[(E)-4-(dimethylamino)but-2-enoyl]-N-(3-propan-2-ylphenyl)piperidine-3-carboxamide
CID 145151033
2-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]thieno[3,2-b]pyridine-7-carboxylic acid
CID 133053887
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
4-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-(2-methoxy-4-piperidin-1-ylanilino)-N-methyl-N-phenylpyrimidine-5-carboxamide;ethane
CID 163281053
2-piperidin-1-ylethyl N-(3-phenylmethoxyphenyl)carbamate;hydrochloride
CID 138398426
(E)-N-[3-[[5-[(N-acetylanilino)methyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 163280570
4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide
CID 154060357
(E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 166876199
molecular hydrogen;3-piperidin-1-yl-N-(3-propan-2-ylphenyl)propanamide
CID 142203211

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid (CID 137321153) is 2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid is CN(C)C/C=C/C(=O)Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1.
What is the InChIKey of 2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is KIIDGZQVWULCMZ-JXMROGBWSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6-12,18-19,26H,3-5,13-17H2,1-2H3,(H,30,33)(H,34,35)/b10-7+.
What are the key properties of 2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid?
2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 522.67 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 137321153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).