4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile

C10H11N3OS — CID 174339386

IUPAC4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile
SMILES[H]/N=C(/Cc1csc(C#N)c1)C(=O)[C@H](C)N
InChIInChI=1S/C10H11N3OS/c1-6(12)10(14)9(13)3-7-2-8(4-11)15-5-7/h2,5-6,13H,3,12H2,1H3/b13-9-/t6-/m0/s1
InChIKeyPQTYYZPYSVQCLO-CZQZXSPRSA-N
MW221.28 g/mol
LogP1.10
Rot. Bonds4

About 4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile

4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile (PubChem CID 174339386) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile
PubChem CID174339386
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile
SMILES[H]/N=C(/Cc1csc(C#N)c1)C(=O)[C@H](C)N
InChIInChI=1S/C10H11N3OS/c1-6(12)10(14)9(13)3-7-2-8(4-11)15-5-7/h2,5-6,13H,3,12H2,1H3/b13-9-/t6-/m0/s1
InChIKeyPQTYYZPYSVQCLO-CZQZXSPRSA-N
XLogP1.10
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-cyanothiophen-3-yl)ethanimidamide
CID 142650185
(2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid
CID 157309366
4-(bromomethyl)thiophene-2-carbonitrile
CID 158246643
4-[(1S,2S)-1-amino-2-hydroxypropyl]thiophene-2-carbonitrile
CID 55293892
4-(butylaminomethyl)thiophene-2-carbonitrile
CID 165444806
3-[(5-cyanothiophen-3-yl)methylamino]-4-propan-2-yloxybenzoic acid
CID 167965573
ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate
CID 169480013
methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate
CID 131123203
ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate
CID 170795599
4-(3-aminoprop-1-enyl)thiophene-2-carbonitrile
CID 169463120
ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate
CID 71169926
3-amino-2-oxobutanimidamide
CID 140996004

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile?
The IUPAC name of 4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile (CID 174339386) is 4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile.
What is the SMILES notation for 4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile?
The canonical SMILES for 4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile is [H]/N=C(/Cc1csc(C#N)c1)C(=O)[C@H](C)N.
What is the InChIKey of 4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile?
The InChIKey is PQTYYZPYSVQCLO-CZQZXSPRSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-6(12)10(14)9(13)3-7-2-8(4-11)15-5-7/h2,5-6,13H,3,12H2,1H3/b13-9-/t6-/m0/s1.
What are the key properties of 4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile?
4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile has a molecular weight of 221.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-amino-2-imino-3-oxopentyl]thiophene-2-carbonitrile is sourced from PubChem (CID 174339386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).