(4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile

C19H20N3O3S+ — CID 7298727

IUPAC(4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1cc(C[NH+]2CCOCC2)cs1
InChIInChI=1S/C19H19N3O3S/c20-9-15-18(14-2-1-13(23)8-16(14)25-19(15)21)17-7-12(11-26-17)10-22-3-5-24-6-4-22/h1-2,7-8,11,18,23H,3-6,10,21H2/p+1/t18-/m0/s1
InChIKeyHAQNOMZRGLUOLH-SFHVURJKSA-O
MW370.45 g/mol
LogP1.09
Rot. Bonds3

About (4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile

(4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile (PubChem CID 7298727) has the molecular formula C19H20N3O3S+ and a molecular weight of 370.45 g/mol. Its IUPAC name is (4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile
PubChem CID7298727
Molecular FormulaC19H20N3O3S+
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name(4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1cc(C[NH+]2CCOCC2)cs1
InChIInChI=1S/C19H19N3O3S/c20-9-15-18(14-2-1-13(23)8-16(14)25-19(15)21)17-7-12(11-26-17)10-22-3-5-24-6-4-22/h1-2,7-8,11,18,23H,3-6,10,21H2/p+1/t18-/m0/s1
InChIKeyHAQNOMZRGLUOLH-SFHVURJKSA-O
XLogP1.09
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-7-hydroxy-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2837584
(4R)-2-amino-4-(3,4-dichlorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 766183
(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
2-amino-4-(2-fluorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile;morpholin-4-ium
CID 126957949
2-amino-7-hydroxy-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 2835001
2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 4678187
(4S)-2-amino-4-cyclohexyl-7-hydroxy-4H-chromene-3-carbonitrile
CID 716992
(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 8613693
2-amino-4-(4-butoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3112858
2-amino-4-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3688830
(4R)-2-amino-4-(3,5-dichloro-4-ethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126137936
(4S)-2-amino-4-(2,5-diethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 1021575

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile (CID 7298727) is (4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1cc(C[NH+]2CCOCC2)cs1.
What is the InChIKey of (4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile?
The InChIKey is HAQNOMZRGLUOLH-SFHVURJKSA-O. The full InChI is InChI=1S/C19H19N3O3S/c20-9-15-18(14-2-1-13(23)8-16(14)25-19(15)21)17-7-12(11-26-17)10-22-3-5-24-6-4-22/h1-2,7-8,11,18,23H,3-6,10,21H2/p+1/t18-/m0/s1.
What are the key properties of (4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile?
(4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile has a molecular weight of 370.45 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile is sourced from PubChem (CID 7298727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).