[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate

C19H18N4O3S — CID 30177914

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate
SMILESCc1nc(-c2cccs2)ccc1C(=O)OCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C19H18N4O3S/c1-14-15(6-7-16(22-14)17-5-2-12-27-17)19(25)26-13-18(24)23(10-3-8-20)11-4-9-21/h2,5-7,12H,3-4,10-11,13H2,1H3
InChIKeyMPLJBSBQYGFWNN-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.93
Rot. Bonds8

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate (PubChem CID 30177914) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate
PubChem CID30177914
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate
SMILESCc1nc(-c2cccs2)ccc1C(=O)OCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C19H18N4O3S/c1-14-15(6-7-16(22-14)17-5-2-12-27-17)19(25)26-13-18(24)23(10-3-8-20)11-4-9-21/h2,5-7,12H,3-4,10-11,13H2,1H3
InChIKeyMPLJBSBQYGFWNN-UHFFFAOYSA-N
XLogP2.93
TPSA107.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxylate
CID 30700000
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 30395339
1-(2-methyl-6-thiophen-2-yl-3-pyridinyl)ethanone
CID 66490371
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55562272
2-[ethyl-(2-methyl-6-thiophen-2-ylpyridine-3-carbonyl)amino]acetic acid
CID 120519701
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-6-thiophen-2-ylpyridine-3-carboxamide
CID 86918361
4-[methyl-(2-methyl-6-thiophen-2-ylpyridine-3-carbonyl)amino]butanoic acid
CID 120513830
N,2-dimethyl-N-phenyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 39428121
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 8022169
[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 2-methylbenzoate
CID 9202493
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313361
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 55463613

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate (CID 30177914) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate is Cc1nc(-c2cccs2)ccc1C(=O)OCC(=O)N(CCC#N)CCC#N.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate?
The InChIKey is MPLJBSBQYGFWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-14-15(6-7-16(22-14)17-5-2-12-27-17)19(25)26-13-18(24)23(10-3-8-20)11-4-9-21/h2,5-7,12H,3-4,10-11,13H2,1H3.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate has a molecular weight of 382.45 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 30177914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).