3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide

C23H20N4O5S2 — CID 23119849

IUPAC3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide
SMILESNC(=O)c1sc(S(=O)(=O)N2CCCCc3ccccc32)cc1-n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H20N4O5S2/c24-21(28)20-18(27-22(29)15-9-2-3-10-16(15)25-23(27)30)13-19(33-20)34(31,32)26-12-6-5-8-14-7-1-4-11-17(14)26/h1-4,7,9-11,13H,5-6,8,12H2,(H2,24,28)(H,25,30)
InChIKeyVOCQYDGZIFMHKS-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.37
Rot. Bonds4

About 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide

3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide (PubChem CID 23119849) has the molecular formula C23H20N4O5S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide
PubChem CID23119849
Molecular FormulaC23H20N4O5S2
Molecular Weight496.57 g/mol
Exact Mass496.09
IUPAC Name3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide
SMILESNC(=O)c1sc(S(=O)(=O)N2CCCCc3ccccc32)cc1-n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C23H20N4O5S2/c24-21(28)20-18(27-22(29)15-9-2-3-10-16(15)25-23(27)30)13-19(33-20)34(31,32)26-12-6-5-8-14-7-1-4-11-17(14)26/h1-4,7,9-11,13H,5-6,8,12H2,(H2,24,28)(H,25,30)
InChIKeyVOCQYDGZIFMHKS-UHFFFAOYSA-N
XLogP2.37
TPSA135.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide?
The IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide (CID 23119849) is 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide is NC(=O)c1sc(S(=O)(=O)N2CCCCc3ccccc32)cc1-n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide?
The InChIKey is VOCQYDGZIFMHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S2/c24-21(28)20-18(27-22(29)15-9-2-3-10-16(15)25-23(27)30)13-19(33-20)34(31,32)26-12-6-5-8-14-7-1-4-11-17(14)26/h1-4,7,9-11,13H,5-6,8,12H2,(H2,24,28)(H,25,30).
What are the key properties of 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide?
3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)thiophene-2-carboxamide is sourced from PubChem (CID 23119849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).