acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine

C33H40F2N4O2S — CID 143669638

IUPACacetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine
SMILESC#C.CCC1c2c(F)ccc(F)c2SC1C(=O)N(Cc1cc(-c2ccc(N)nc2)ccc1OC)C1CCCCC1.CN
InChIInChI=1S/C30H33F2N3O2S.C2H2.CH5N/c1-3-22-27-23(31)11-12-24(32)29(27)38-28(22)30(36)35(21-7-5-4-6-8-21)17-20-15-18(9-13-25(20)37-2)19-10-14-26(33)34-16-19;2*1-2/h9-16,21-22,28H,3-8,17H2,1-2H3,(H2,33,34);1-2H;2H2,1H3
InChIKeyXVVSIGBIPPKGBC-UHFFFAOYSA-N
MW594.77 g/mol
LogP6.77
Rot. Bonds7

About acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine

acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine (PubChem CID 143669638) has the molecular formula C33H40F2N4O2S and a molecular weight of 594.77 g/mol. Its IUPAC name is acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine.

Molecular Properties

Compound Nameacetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine
PubChem CID143669638
Molecular FormulaC33H40F2N4O2S
Molecular Weight594.77 g/mol
Exact Mass594.28
IUPAC Nameacetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine
SMILESC#C.CCC1c2c(F)ccc(F)c2SC1C(=O)N(Cc1cc(-c2ccc(N)nc2)ccc1OC)C1CCCCC1.CN
InChIInChI=1S/C30H33F2N3O2S.C2H2.CH5N/c1-3-22-27-23(31)11-12-24(32)29(27)38-28(22)30(36)35(21-7-5-4-6-8-21)17-20-15-18(9-13-25(20)37-2)19-10-14-26(33)34-16-19;2*1-2/h9-16,21-22,28H,3-8,17H2,1-2H3,(H2,33,34);1-2H;2H2,1H3
InChIKeyXVVSIGBIPPKGBC-UHFFFAOYSA-N
XLogP6.77
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.77
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine?
The IUPAC name of acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine (CID 143669638) is acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine.
What is the SMILES notation for acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine?
The canonical SMILES for acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine is C#C.CCC1c2c(F)ccc(F)c2SC1C(=O)N(Cc1cc(-c2ccc(N)nc2)ccc1OC)C1CCCCC1.CN.
What is the InChIKey of acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine?
The InChIKey is XVVSIGBIPPKGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N3O2S.C2H2.CH5N/c1-3-22-27-23(31)11-12-24(32)29(27)38-28(22)30(36)35(21-7-5-4-6-8-21)17-20-15-18(9-13-25(20)37-2)19-10-14-26(33)34-16-19;2*1-2/h9-16,21-22,28H,3-8,17H2,1-2H3,(H2,33,34);1-2H;2H2,1H3.
What are the key properties of acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine?
acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine has a molecular weight of 594.77 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-3-ethyl-4,7-difluoro-2,3-dihydro-1-benzothiophene-2-carboxamide;methanamine is sourced from PubChem (CID 143669638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).