(2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile

C20H15N3O2S2 — CID 101143070

IUPAC(2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H15N3O2S2/c1-25-12-8-6-11(7-9-12)16-13(10-21)19(22)27-18(16)17(24)20-23-14-4-2-3-5-15(14)26-20/h2-9,16,18H,22H2,1H3/t16-,18-/m1/s1
InChIKeyHOWLSIRIANKQHQ-SJLPKXTDSA-N
MW393.49 g/mol
LogP4.08
Rot. Bonds4

About (2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile

(2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile (PubChem CID 101143070) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile.

Molecular Properties

Compound Name(2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile
PubChem CID101143070
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC Name(2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H15N3O2S2/c1-25-12-8-6-11(7-9-12)16-13(10-21)19(22)27-18(16)17(24)20-23-14-4-2-3-5-15(14)26-20/h2-9,16,18H,22H2,1H3/t16-,18-/m1/s1
InChIKeyHOWLSIRIANKQHQ-SJLPKXTDSA-N
XLogP4.08
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile?
The IUPAC name of (2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile (CID 101143070) is (2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile.
What is the SMILES notation for (2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile?
The canonical SMILES for (2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)S[C@H]2C(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of (2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile?
The InChIKey is HOWLSIRIANKQHQ-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c1-25-12-8-6-11(7-9-12)16-13(10-21)19(22)27-18(16)17(24)20-23-14-4-2-3-5-15(14)26-20/h2-9,16,18H,22H2,1H3/t16-,18-/m1/s1.
What are the key properties of (2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile?
(2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-amino-2-(1,3-benzothiazole-2-carbonyl)-3-(4-methoxyphenyl)-2,3-dihydrothiophene-4-carbonitrile is sourced from PubChem (CID 101143070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).