5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile

C21H14N2O3S3 — CID 66562050

IUPAC5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2cc4ccccc4s2)CCO3)s1
InChIInChI=1S/C21H14N2O3S3/c22-13-16-6-8-20(27-16)15-5-7-18-17(11-15)23(9-10-26-18)29(24,25)21-12-14-3-1-2-4-19(14)28-21/h1-8,11-12H,9-10H2
InChIKeySLCNTRHRMITAJV-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.09
Rot. Bonds3

About 5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile

5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile (PubChem CID 66562050) has the molecular formula C21H14N2O3S3 and a molecular weight of 438.56 g/mol. Its IUPAC name is 5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
PubChem CID66562050
Molecular FormulaC21H14N2O3S3
Molecular Weight438.56 g/mol
Exact Mass438.02
IUPAC Name5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2cc4ccccc4s2)CCO3)s1
InChIInChI=1S/C21H14N2O3S3/c22-13-16-6-8-20(27-16)15-5-7-18-17(11-15)23(9-10-26-18)29(24,25)21-12-14-3-1-2-4-19(14)28-21/h1-8,11-12H,9-10H2
InChIKeySLCNTRHRMITAJV-UHFFFAOYSA-N
XLogP5.09
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile (CID 66562050) is 5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile is N#Cc1ccc(-c2ccc3c(c2)N(S(=O)(=O)c2cc4ccccc4s2)CCO3)s1.
What is the InChIKey of 5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
The InChIKey is SLCNTRHRMITAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3S3/c22-13-16-6-8-20(27-16)15-5-7-18-17(11-15)23(9-10-26-18)29(24,25)21-12-14-3-1-2-4-19(14)28-21/h1-8,11-12H,9-10H2.
What are the key properties of 5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile has a molecular weight of 438.56 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzothiophen-2-ylsulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 66562050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).