6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane

C26H36FN5O2S — CID 176933949

IUPAC6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane
SMILESCC.Cc1cc(C2=CCCN(C(=O)CCN(N)/C=C\N)C2)c(F)c2sc(C(=O)N(C)C3CC3)cc12
InChIInChI=1S/C24H30FN5O2S.C2H6/c1-15-12-19(16-4-3-9-29(14-16)21(31)7-10-30(27)11-8-26)22(25)23-18(15)13-20(33-23)24(32)28(2)17-5-6-17;1-2/h4,8,11-13,17H,3,5-7,9-10,14,26-27H2,1-2H3;1-2H3/b11-8-;
InChIKeyIFMFKXBXBWXMFC-MKFZHGHUSA-N
MW501.67 g/mol
LogP4.22
Rot. Bonds7

About 6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane

6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane (PubChem CID 176933949) has the molecular formula C26H36FN5O2S and a molecular weight of 501.67 g/mol. Its IUPAC name is 6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane.

Molecular Properties

Compound Name6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane
PubChem CID176933949
Molecular FormulaC26H36FN5O2S
Molecular Weight501.67 g/mol
Exact Mass501.26
IUPAC Name6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane
SMILESCC.Cc1cc(C2=CCCN(C(=O)CCN(N)/C=C\N)C2)c(F)c2sc(C(=O)N(C)C3CC3)cc12
InChIInChI=1S/C24H30FN5O2S.C2H6/c1-15-12-19(16-4-3-9-29(14-16)21(31)7-10-30(27)11-8-26)22(25)23-18(15)13-20(33-23)24(32)28(2)17-5-6-17;1-2/h4,8,11-13,17H,3,5-7,9-10,14,26-27H2,1-2H3;1-2H3/b11-8-;
InChIKeyIFMFKXBXBWXMFC-MKFZHGHUSA-N
XLogP4.22
TPSA95.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane?
The IUPAC name of 6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane (CID 176933949) is 6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane.
What is the SMILES notation for 6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane?
The canonical SMILES for 6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane is CC.Cc1cc(C2=CCCN(C(=O)CCN(N)/C=C\N)C2)c(F)c2sc(C(=O)N(C)C3CC3)cc12.
What is the InChIKey of 6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane?
The InChIKey is IFMFKXBXBWXMFC-MKFZHGHUSA-N. The full InChI is InChI=1S/C24H30FN5O2S.C2H6/c1-15-12-19(16-4-3-9-29(14-16)21(31)7-10-30(27)11-8-26)22(25)23-18(15)13-20(33-23)24(32)28(2)17-5-6-17;1-2/h4,8,11-13,17H,3,5-7,9-10,14,26-27H2,1-2H3;1-2H3/b11-8-;.
What are the key properties of 6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane?
6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane has a molecular weight of 501.67 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-[amino-[(Z)-2-aminoethenyl]amino]propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-N-cyclopropyl-7-fluoro-N,4-dimethyl-1-benzothiophene-2-carboxamide;ethane is sourced from PubChem (CID 176933949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).