2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide

C20H22ClN3OS — CID 16598707

IUPAC2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
SMILESCC(C)C(NCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3OS/c1-12(2)19(13-6-8-14(21)9-7-13)23-11-18(25)24-20-16(10-22)15-4-3-5-17(15)26-20/h6-9,12,19,23H,3-5,11H2,1-2H3,(H,24,25)
InChIKeyMFLGTKJZDPWDGH-UHFFFAOYSA-N
MW387.94 g/mol
LogP4.69
Rot. Bonds6

About 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide

2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide (PubChem CID 16598707) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
PubChem CID16598707
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
SMILESCC(C)C(NCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3OS/c1-12(2)19(13-6-8-14(21)9-7-13)23-11-18(25)24-20-16(10-22)15-4-3-5-17(15)26-20/h6-9,12,19,23H,3-5,11H2,1-2H3,(H,24,25)
InChIKeyMFLGTKJZDPWDGH-UHFFFAOYSA-N
XLogP4.69
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 9331758
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393437
2-[[2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9131977
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133607
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028873
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9377097
2-(2-chlorophenyl)sulfanyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 2565403
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide
CID 112804471
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 3255202
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 1298124
2-(4-chlorophenoxy)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpropanamide
CID 17102705
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393426

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
The IUPAC name of 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide (CID 16598707) is 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide is CC(C)C(NCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
The InChIKey is MFLGTKJZDPWDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-12(2)19(13-6-8-14(21)9-7-13)23-11-18(25)24-20-16(10-22)15-4-3-5-17(15)26-20/h6-9,12,19,23H,3-5,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide has a molecular weight of 387.94 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide is sourced from PubChem (CID 16598707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).