3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

C19H22ClN3OS2 — CID 55387330

IUPAC3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
SMILESCCN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1ccc(Cl)s1
InChIInChI=1S/C19H22ClN3OS2/c1-2-23(12-13-7-8-17(20)25-13)10-9-18(24)22-19-15(11-21)14-5-3-4-6-16(14)26-19/h7-8H,2-6,9-10,12H2,1H3,(H,22,24)
InChIKeyXTWXHHDVDFBHJX-UHFFFAOYSA-N
MW407.99 g/mol
LogP5.06
Rot. Bonds7

About 3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (PubChem CID 55387330) has the molecular formula C19H22ClN3OS2 and a molecular weight of 407.99 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
PubChem CID55387330
Molecular FormulaC19H22ClN3OS2
Molecular Weight407.99 g/mol
Exact Mass407.09
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
SMILESCCN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1ccc(Cl)s1
InChIInChI=1S/C19H22ClN3OS2/c1-2-23(12-13-7-8-17(20)25-13)10-9-18(24)22-19-15(11-21)14-5-3-4-6-16(14)26-19/h7-8H,2-6,9-10,12H2,1H3,(H,22,24)
InChIKeyXTWXHHDVDFBHJX-UHFFFAOYSA-N
XLogP5.06
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 17427393
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[ethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8718270
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[ethyl(2-hydroxyethyl)amino]propanamide
CID 110906770
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanamide
CID 111332620
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide
CID 16555024
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8799132
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 51171208
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[ethyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 55482441
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 27202437
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8025615
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide (CID 55387330) is 3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is CCN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1ccc(Cl)s1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
The InChIKey is XTWXHHDVDFBHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3OS2/c1-2-23(12-13-7-8-17(20)25-13)10-9-18(24)22-19-15(11-21)14-5-3-4-6-16(14)26-19/h7-8H,2-6,9-10,12H2,1H3,(H,22,24).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide?
3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide has a molecular weight of 407.99 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide is sourced from PubChem (CID 55387330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).