2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H17N5OS2 — CID 11405704

IUPAC2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC/C(=N\c1sc2c(c1C(N)=O)CCCC2)c1sc(N)c(C#N)c1N
InChIInChI=1S/C16H17N5OS2/c1-7(13-12(18)9(6-17)15(20)24-13)21-16-11(14(19)22)8-4-2-3-5-10(8)23-16/h2-5,18,20H2,1H3,(H2,19,22)/b21-7+
InChIKeyKJTGCURULBXDKX-QPSGOUHRSA-N
MW359.48 g/mol
LogP2.96
Rot. Bonds3

About 2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 11405704) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID11405704
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC Name2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC/C(=N\c1sc2c(c1C(N)=O)CCCC2)c1sc(N)c(C#N)c1N
InChIInChI=1S/C16H17N5OS2/c1-7(13-12(18)9(6-17)15(20)24-13)21-16-11(14(19)22)8-4-2-3-5-10(8)23-16/h2-5,18,20H2,1H3,(H2,19,22)/b21-7+
InChIKeyKJTGCURULBXDKX-QPSGOUHRSA-N
XLogP2.96
TPSA131.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-diamino-5-[(E)-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-C-methylcarbonimidoyl]thiophene-3-carboxylate
CID 11223494
2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5410183
2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5410184
2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile
CID 601417
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 605976
ethyl 3-amino-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)imino]propanoate;hydrochloride
CID 171151566
3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide
CID 69352287
1-(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)ethanone
CID 65354676
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 160806481
3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 142146921
4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile
CID 10858964
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 11405704) is 2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C/C(=N\c1sc2c(c1C(N)=O)CCCC2)c1sc(N)c(C#N)c1N.
What is the InChIKey of 2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KJTGCURULBXDKX-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-7(13-12(18)9(6-17)15(20)24-13)21-16-11(14(19)22)8-4-2-3-5-10(8)23-16/h2-5,18,20H2,1H3,(H2,19,22)/b21-7+.
What are the key properties of 2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 359.48 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 11405704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).