3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione

C22H19N3O4S2 — CID 23120272

IUPAC3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1-c1cccc(S(=O)(=O)N2CCCCc3sccc32)c1
InChIInChI=1S/C22H19N3O4S2/c26-21-17-8-1-2-9-18(17)23-22(27)25(21)15-6-5-7-16(14-15)31(28,29)24-12-4-3-10-20-19(24)11-13-30-20/h1-2,5-9,11,13-14H,3-4,10,12H2,(H,23,27)
InChIKeyIQCSKECZODDUTM-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.27
Rot. Bonds3

About 3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione

3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione (PubChem CID 23120272) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione
PubChem CID23120272
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC Name3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1-c1cccc(S(=O)(=O)N2CCCCc3sccc32)c1
InChIInChI=1S/C22H19N3O4S2/c26-21-17-8-1-2-9-18(17)23-22(27)25(21)15-6-5-7-16(14-15)31(28,29)24-12-4-3-10-20-19(24)11-13-30-20/h1-2,5-9,11,13-14H,3-4,10,12H2,(H,23,27)
InChIKeyIQCSKECZODDUTM-UHFFFAOYSA-N
XLogP3.27
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione (CID 23120272) is 3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1-c1cccc(S(=O)(=O)N2CCCCc3sccc32)c1.
What is the InChIKey of 3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione?
The InChIKey is IQCSKECZODDUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c26-21-17-8-1-2-9-18(17)23-22(27)25(21)15-6-5-7-16(14-15)31(28,29)24-12-4-3-10-20-19(24)11-13-30-20/h1-2,5-9,11,13-14H,3-4,10,12H2,(H,23,27).
What are the key properties of 3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione?
3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione has a molecular weight of 453.55 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-ylsulfonyl)phenyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 23120272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).