(4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C20H23ClN4OS — CID 168910272

IUPAC(4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC=N/C=C\C(=N/CCl)C(=O)/C(CCC)=C(\N)[C@H]1CCCc2scc(C#N)c21
InChIInChI=1S/C20H23ClN4OS/c1-3-5-15(20(26)16(25-12-21)8-9-24-2)19(23)14-6-4-7-17-18(14)13(10-22)11-27-17/h8-9,11,14H,2-7,12,23H2,1H3/b9-8-,19-15-,25-16+/t14-/m0/s1
InChIKeyZGFSQXZUFLFEOM-IXCGPHCNSA-N
MW402.95 g/mol
LogP4.47
Rot. Bonds8

About (4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 168910272) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is (4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID168910272
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name(4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC=N/C=C\C(=N/CCl)C(=O)/C(CCC)=C(\N)[C@H]1CCCc2scc(C#N)c21
InChIInChI=1S/C20H23ClN4OS/c1-3-5-15(20(26)16(25-12-21)8-9-24-2)19(23)14-6-4-7-17-18(14)13(10-22)11-27-17/h8-9,11,14H,2-7,12,23H2,1H3/b9-8-,19-15-,25-16+/t14-/m0/s1
InChIKeyZGFSQXZUFLFEOM-IXCGPHCNSA-N
XLogP4.47
TPSA91.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[[2-amino-3-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl]hex-2-enyl]amino]-3-(4-methyl-1,4-diazepan-1-yl)-N-methylideneprop-2-enamide
CID 174073485
(4S)-2-amino-4-[1-amino-2-[4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 174073470
N'-[(4S)-4-[(2Z)-2-[amino-[2-[(1,2-dimethylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]methylidene]pentanoyl]-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
CID 168910264
(4S)-2-amino-4-[(2E)-2-[1-(2-chloropyrimidin-4-yl)ethylidene]pentanimidoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910116
4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 83234010
(4S)-2-amino-4-[(2Z)-2-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]methylidene]pentanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168909606
(4S)-2-amino-4-[(Z)-1-amino-2-[9-(3-methoxycyclobutyl)-7-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxopurine-2-carbonyl]pent-1-enyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 172612641
(4R)-4-[(E)-3-[2-[[(E)-1-[(E)-[(2Z)-3-amino-4-phosphanylpenta-2,4-dienylidene]amino]-1-(methylideneamino)-5-[(2S)-1-methylpyrrolidin-2-yl]pent-1-en-3-ylidene]amino]ethanimidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168911033
2-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 86242299
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
(4R)-4-[(E)-3-[4-[[(2Z)-3,4-diaminopenta-2,4-dienylidene]amino]-6-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2-carboximidoyl]hex-2-en-2-yl]-2-fluoro-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168910781
N-(4-chlorobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 83178226

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 168910272) is (4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C=N/C=C\C(=N/CCl)C(=O)/C(CCC)=C(\N)[C@H]1CCCc2scc(C#N)c21.
What is the InChIKey of (4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is ZGFSQXZUFLFEOM-IXCGPHCNSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-3-5-15(20(26)16(25-12-21)8-9-24-2)19(23)14-6-4-7-17-18(14)13(10-22)11-27-17/h8-9,11,14H,2-7,12,23H2,1H3/b9-8-,19-15-,25-16+/t14-/m0/s1.
What are the key properties of (4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 402.95 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1Z,4E,5Z)-1-amino-4-(chloromethylimino)-6-(methylideneamino)-3-oxo-2-propylhexa-1,5-dienyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168910272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).