(6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H16N4OS — CID 95557091

IUPAC(6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cc(C#CCO)cs1)C[C@@H](N)CC2
InChIInChI=1S/C17H16N4OS/c18-8-13-16(15-6-10(9-23-15)2-1-5-22)12-7-11(19)3-4-14(12)21-17(13)20/h6,9,11,22H,3-5,7,19H2,(H2,20,21)/t11-/m0/s1
InChIKeyXVHAHAYYEWHZGJ-NSHDSACASA-N
MW324.41 g/mol
LogP1.42
Rot. Bonds1

About (6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

(6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 95557091) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID95557091
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cc(C#CCO)cs1)C[C@@H](N)CC2
InChIInChI=1S/C17H16N4OS/c18-8-13-16(15-6-10(9-23-15)2-1-5-22)12-7-11(19)3-4-14(12)21-17(13)20/h6,9,11,22H,3-5,7,19H2,(H2,20,21)/t11-/m0/s1
InChIKeyXVHAHAYYEWHZGJ-NSHDSACASA-N
XLogP1.42
TPSA108.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 51.42
H-Bond Donors ≤ 53
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 (6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 95557091) is (6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1cc(C#CCO)cs1)C[C@@H](N)CC2.
What is the InChIKey of (6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XVHAHAYYEWHZGJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N4OS/c18-8-13-16(15-6-10(9-23-15)2-1-5-22)12-7-11(19)3-4-14(12)21-17(13)20/h6,9,11,22H,3-5,7,19H2,(H2,20,21)/t11-/m0/s1.
What are the key properties of (6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 324.41 g/mol, XLogP of 1.42, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 95557091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).