3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide

C25H25N5O3S — CID 4216074

IUPAC3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
SMILESN#CC(=Cc1cc([N+](=O)[O-])ccc1N1CCCCCC1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C25H25N5O3S/c26-15-18(24(31)28-25-21(16-27)20-7-3-4-8-23(20)34-25)13-17-14-19(30(32)33)9-10-22(17)29-11-5-1-2-6-12-29/h9-10,13-14H,1-8,11-12H2,(H,28,31)
InChIKeyMHLNRPJQODNIJZ-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.33
Rot. Bonds5

About 3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide

3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (PubChem CID 4216074) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
PubChem CID4216074
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
SMILESN#CC(=Cc1cc([N+](=O)[O-])ccc1N1CCCCCC1)C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C25H25N5O3S/c26-15-18(24(31)28-25-21(16-27)20-7-3-4-8-23(20)34-25)13-17-14-19(30(32)33)9-10-22(17)29-11-5-1-2-6-12-29/h9-10,13-14H,1-8,11-12H2,(H,28,31)
InChIKeyMHLNRPJQODNIJZ-UHFFFAOYSA-N
XLogP5.33
TPSA123.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21381275
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
CID 21382822
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 21382839
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 21382742
2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]prop-2-enamide
CID 4644289
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-nitro-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]prop-2-enamide
CID 6197189
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 6151888
(E)-3-(5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382552
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrophenyl]prop-2-enamide
CID 21381344
(E)-2-cyano-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 171905472
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 21382694
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?
The IUPAC name of 3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide (CID 4216074) is 3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for 3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?
The canonical SMILES for 3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is N#CC(=Cc1cc([N+](=O)[O-])ccc1N1CCCCCC1)C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of 3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?
The InChIKey is MHLNRPJQODNIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c26-15-18(24(31)28-25-21(16-27)20-7-3-4-8-23(20)34-25)13-17-14-19(30(32)33)9-10-22(17)29-11-5-1-2-6-12-29/h9-10,13-14H,1-8,11-12H2,(H,28,31).
What are the key properties of 3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide?
3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide has a molecular weight of 475.57 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-5-nitrophenyl]-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 4216074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).