(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile

C18H12N2OS — CID 968497

IUPAC(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1cccs1
InChIInChI=1S/C18H12N2OS/c19-10-13-17(15-6-3-9-22-15)16-12-5-2-1-4-11(12)7-8-14(16)21-18(13)20/h1-9,17H,20H2/t17-/m0/s1
InChIKeyPGBMMYWDVOLUOO-KRWDZBQOSA-N
MW304.37 g/mol
LogP4.12
Rot. Bonds1

About (1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile

(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 968497) has the molecular formula C18H12N2OS and a molecular weight of 304.37 g/mol. Its IUPAC name is (1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile
PubChem CID968497
Molecular FormulaC18H12N2OS
Molecular Weight304.37 g/mol
Exact Mass304.07
IUPAC Name(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1cccs1
InChIInChI=1S/C18H12N2OS/c19-10-13-17(15-6-3-9-22-15)16-12-5-2-1-4-11(12)7-8-14(16)21-18(13)20/h1-9,17H,20H2/t17-/m0/s1
InChIKeyPGBMMYWDVOLUOO-KRWDZBQOSA-N
XLogP4.12
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
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3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
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3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carbonitrile
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(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968492
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CID 6989223
(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968484
(1R)-3-amino-1-propan-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 124672186

Frequently Asked Questions

What is the IUPAC name of (1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of (1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile (CID 968497) is (1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for (1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for (1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile is N#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1cccs1.
What is the InChIKey of (1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is PGBMMYWDVOLUOO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H12N2OS/c19-10-13-17(15-6-3-9-22-15)16-12-5-2-1-4-11(12)7-8-14(16)21-18(13)20/h1-9,17H,20H2/t17-/m0/s1.
What are the key properties of (1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile?
(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 304.37 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 968497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).