N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C23H23N3O3S — CID 2900536

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23N3O3S/c1-13(2)19(26-22(28)15-9-6-7-10-16(15)23(26)29)20(27)25-21-17(12-24)14-8-4-3-5-11-18(14)30-21/h6-7,9-10,13,19H,3-5,8,11H2,1-2H3,(H,25,27)
InChIKeyBPOVXPPWINEUBC-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.15
Rot. Bonds4

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 2900536) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
PubChem CID2900536
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23N3O3S/c1-13(2)19(26-22(28)15-9-6-7-10-16(15)23(26)29)20(27)25-21-17(12-24)14-8-4-3-5-11-18(14)30-21/h6-7,9-10,13,19H,3-5,8,11H2,1-2H3,(H,25,27)
InChIKeyBPOVXPPWINEUBC-UHFFFAOYSA-N
XLogP4.15
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(1,3-Dioxoisoindol-2-yl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 2738659
N-[3-Cyano-4-methyl-5-(pyrrolidine-1-carbonyl)-thiophen-2-yl]-benzamide
CID 829077
6-acetyl-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 5091626
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide
CID 5127969
2-{2-[Cyclopentyl-(2-methyl-benzoyl)-amino]-acetylamino}-4,5-dimethyl-thiophene-3-carboxylic acid amide
CID 24792389
6-isopropyl-2-[(2-phthalimidoacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 3296829
2-(2-(1,3-Dioxoisoindolin-2-yl)acetamido)-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide hydrochloride
CID 16195030
2-(2-(1,3-Dioxoisoindolin-2-yl)acetamido)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide hydrochloride
CID 16195660
N-[3-cyano-6-[2-(dimethylamino)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide
CID 44431829
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1117861
N-(3-Benzoyl-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-1,3-dihydro-1,3-dioxo-2H-isoindole-2-acetamide
CID 154226371
Cambridge id 5787894
CID 1112347

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 2900536) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is CC(C)C(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The InChIKey is BPOVXPPWINEUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-13(2)19(26-22(28)15-9-6-7-10-16(15)23(26)29)20(27)25-21-17(12-24)14-8-4-3-5-11-18(14)30-21/h6-7,9-10,13,19H,3-5,8,11H2,1-2H3,(H,25,27).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 421.52 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 2900536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).