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

C17H16N6S — CID 95400703

IUPAC(6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc(-c3ccn[nH]3)s1)C[C@@H](N)CC2
InChIInChI=1S/C17H16N6S/c18-8-11-16(10-7-9(19)1-2-12(10)22-17(11)20)15-4-3-14(24-15)13-5-6-21-23-13/h3-6,9H,1-2,7,19H2,(H2,20,22)(H,21,23)/t9-/m0/s1
InChIKeyOOOVCGAGMPFNFW-VIFPVBQESA-N
MW336.42 g/mol
LogP2.47
Rot. Bonds2

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

(6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 95400703) has the molecular formula C17H16N6S and a molecular weight of 336.42 g/mol. Its IUPAC name is (6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID95400703
Molecular FormulaC17H16N6S
Molecular Weight336.42 g/mol
Exact Mass336.12
IUPAC Name(6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc(-c3ccn[nH]3)s1)C[C@@H](N)CC2
InChIInChI=1S/C17H16N6S/c18-8-11-16(10-7-9(19)1-2-12(10)22-17(11)20)15-4-3-14(24-15)13-5-6-21-23-13/h3-6,9H,1-2,7,19H2,(H2,20,22)(H,21,23)/t9-/m0/s1
InChIKeyOOOVCGAGMPFNFW-VIFPVBQESA-N
XLogP2.47
TPSA117.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 95400703) is (6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1ccc(-c3ccn[nH]3)s1)C[C@@H](N)CC2.
What is the InChIKey of (6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is OOOVCGAGMPFNFW-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16N6S/c18-8-11-16(10-7-9(19)1-2-12(10)22-17(11)20)15-4-3-14(24-15)13-5-6-21-23-13/h3-6,9H,1-2,7,19H2,(H2,20,22)(H,21,23)/t9-/m0/s1.
What are the key properties of (6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
(6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 336.42 g/mol, XLogP of 2.47, 2 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-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 95400703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).