(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile

C16H10N2OS2 — CID 876921

IUPAC(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(sc3ccccc23)[C@@H]1c1cccs1
InChIInChI=1S/C16H10N2OS2/c17-8-10-13(12-6-3-7-20-12)15-14(19-16(10)18)9-4-1-2-5-11(9)21-15/h1-7,13H,18H2/t13-/m0/s1
InChIKeyXLWSDDQNOHZUPS-ZDUSSCGKSA-N
MW310.40 g/mol
LogP4.18
Rot. Bonds1

About (4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile

(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile (PubChem CID 876921) has the molecular formula C16H10N2OS2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
PubChem CID876921
Molecular FormulaC16H10N2OS2
Molecular Weight310.40 g/mol
Exact Mass310.02
IUPAC Name(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(sc3ccccc23)[C@@H]1c1cccs1
InChIInChI=1S/C16H10N2OS2/c17-8-10-13(12-6-3-7-20-12)15-14(19-16(10)18)9-4-1-2-5-11(9)21-15/h1-7,13H,18H2/t13-/m0/s1
InChIKeyXLWSDDQNOHZUPS-ZDUSSCGKSA-N
XLogP4.18
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_D(5)', 'substructure': 'N/A'}

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Related Compounds

3,9-diamino-1,7-dithiophen-2-yl-1,7-dihydrochromeno[8,7-h]chromene-2,8-dicarbonitrile
CID 162787983
2-amino-4-[4-(dimethylamino)phenyl]-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 3153376
(4R)-2-amino-4-(3-phenoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348106
(4S)-2-amino-4-(2,3-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
CID 2348099
(1S)-3-amino-1-thiophen-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 968497
2-amino-5-oxo-6-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4871562
2-amino-5-oxo-4-phenyl-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 4915894
12-amino-10-thiophen-2-yl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,11-pentaene-11-carbonitrile
CID 46205578
(4S)-2-amino-4-(5-methylfuran-2-yl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
CID 95401683
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 679385
ethyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 682852
methyl (7R)-5-amino-6-cyano-2-methyl-7-(3-methyl-1-benzothiophen-2-yl)-7H-thieno[3,2-b]pyran-3-carboxylate
CID 7343965

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile (CID 876921) is (4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile is N#CC1=C(N)Oc2c(sc3ccccc23)[C@@H]1c1cccs1.
What is the InChIKey of (4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
The InChIKey is XLWSDDQNOHZUPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H10N2OS2/c17-8-10-13(12-6-3-7-20-12)15-14(19-16(10)18)9-4-1-2-5-11(9)21-15/h1-7,13H,18H2/t13-/m0/s1.
What are the key properties of (4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile?
(4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-thiophen-2-yl-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 876921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).