acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane

C26H35N7S — CID 168909517

IUPACacetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane
SMILESC#C.CC.[H]/N=C(\C=C(/C)c1ccnc(N2CCCNCC2)n1)[C@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C22H27N7S.C2H6.C2H2/c1-14(18-6-8-27-22(28-18)29-10-3-7-26-9-11-29)12-17(24)15-4-2-5-19-20(15)16(13-23)21(25)30-19;2*1-2/h6,8,12,15,24,26H,2-5,7,9-11,25H2,1H3;1-2H3;1-2H/b14-12+,24-17+;;/t15-;;/m1../s1
InChIKeyQFMWCVVIUMFPJB-UKKQFZSRSA-N
MW477.68 g/mol
LogP4.61
Rot. Bonds4

About acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane

acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 168909517) has the molecular formula C26H35N7S and a molecular weight of 477.68 g/mol. Its IUPAC name is acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

Compound Nameacetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane
PubChem CID168909517
Molecular FormulaC26H35N7S
Molecular Weight477.68 g/mol
Exact Mass477.27
IUPAC Nameacetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane
SMILESC#C.CC.[H]/N=C(\C=C(/C)c1ccnc(N2CCCNCC2)n1)[C@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C22H27N7S.C2H6.C2H2/c1-14(18-6-8-27-22(28-18)29-10-3-7-26-9-11-29)12-17(24)15-4-2-5-19-20(15)16(13-23)21(25)30-19;2*1-2/h6,8,12,15,24,26H,2-5,7,9-11,25H2,1H3;1-2H3;1-2H/b14-12+,24-17+;;/t15-;;/m1../s1
InChIKeyQFMWCVVIUMFPJB-UKKQFZSRSA-N
XLogP4.61
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane with MolForge

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Related Compounds

2-amino-4-[3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910302
(5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile
CID 168910255
(4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910116
N'-[(4R)-3-cyano-4-[(E)-4-[2-[4-(4,4-dimethylpent-1-en-2-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]-4-iminobut-2-en-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 174109228
N-[(1S)-1-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)ethyl]-4-(1,4-diazepan-1-yl)-N-methylpyrimidine-2-carboximidamide
CID 168909412
N-[1-(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethylidene]-2-[4-methylhexyl(propyl)amino]pyrimidine-4-carboximidamide
CID 176968521
(4S)-2-amino-3-cyano-4-methyl-N-[2-[(2S)-2,5,5-trimethyl-1,4-diazepan-1-yl]pyrimidine-4-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 170183993
(4S)-2,2'-diamino-1'-[2-(1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
CID 168910683
2-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]phenol
CID 136967152
2-(1,4-diazepan-1-yl)-N,N-dimethylpyrimidin-4-amine
CID 121204943
2-amino-4-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 620210
2-amino-3-cyano-4-methyl-N-[6-[4-(oxetan-3-yl)piperazin-1-yl]-4-piperazin-1-ylpyridine-2-carboximidoyl]-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
CID 162375983

Frequently Asked Questions

What is the IUPAC name of acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane?
The IUPAC name of acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane (CID 168909517) is acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane.
What is the SMILES notation for acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane?
The canonical SMILES for acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane is C#C.CC.[H]/N=C(\C=C(/C)c1ccnc(N2CCCNCC2)n1)[C@H]1CCCc2sc(N)c(C#N)c21.
What is the InChIKey of acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane?
The InChIKey is QFMWCVVIUMFPJB-UKKQFZSRSA-N. The full InChI is InChI=1S/C22H27N7S.C2H6.C2H2/c1-14(18-6-8-27-22(28-18)29-10-3-7-26-9-11-29)12-17(24)15-4-2-5-19-20(15)16(13-23)21(25)30-19;2*1-2/h6,8,12,15,24,26H,2-5,7,9-11,25H2,1H3;1-2H3;1-2H/b14-12+,24-17+;;/t15-;;/m1../s1.
What are the key properties of acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane?
acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 477.68 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(4S)-2-amino-4-[(E)-3-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]but-2-enimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 168909517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).